[ CAS No. 25477-96-7 ] {[proInfo.proName]}

Name: 25477-96-7|Ethyl adenine-9-acetate|95%
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Quality Control of [ 25477-96-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 25477-96-7 ]

CAS No. :	25477-96-7	MDL No. :	MFCD01321238
Formula :	C₉H₁₁N₅O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCOVDURKZQNFBE-UHFFFAOYSA-N
M.W :	221.22	Pubchem ID :	688302
Synonyms :

Calculated chemistry of [ 25477-96-7 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.7
TPSA :	95.92 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.32
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	6.19 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	2.94 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.94 mg/ml ; 0.0133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Safety of [ 25477-96-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 25477-96-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 25477-96-7 ]
Downstream synthetic route of [ 25477-96-7 ]

[ 25477-96-7 ] Synthesis Path-Upstream 1~5

1
[ 105-36-2 ]
[ 66224-66-6 ]
[ 25477-96-7 ]

Yield	Reaction Conditions	Operation in experiment
20%	With potassium carbonate In water; N,N-dimethyl-formamide	EXAMPLE 26 Synthesis of 9-carboxymethyladenine ethyl ester Adenine (10 g, 74 mmol) and potassium carbonate (10.29 g, 74 mmol) were suspended in DMF and ethyl bromoacetate (8.24 mL, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 mL). The combined filtrate was evaporated to dryness, in vacuo. Water (200 mL) was added to the yellowish-orange solid material and the pH adjusted to 6 with 4 N HCl. After stirring at 0° C. for 10 minutes, the solid was filtered off, washed with water, and recrystallized from 96percent ethanol (150 mL). The title compound was isolated by filtration and washed thoroughly with ether. Yield: 3.4 g (20percent). M.p. 215.5-220° C. Anal. for C₉H₁₁N₅O₂ found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). ¹H-NMR (250 MHz; DMSO-d₆): 7.25 (bs, 2H, NH), 5.06 (s, 2H, NCH₂), 4.17 (q, 2H, J=7.11 Hz, OCH₂) and 1.21 (t, 3H, J=7.13 Hz, NCH₂). ¹³C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm^-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8) and 1422(8.6).
20%	With potassium carbonate In water; N,N-dimethyl-formamide	EXAMPLE 26 Synthesis of 9-carboxymethyladenine ethyl ester Adenine (10 g, 74 mmol) and potassium carbonate (10.29 g, 74 mmol) were suspended in DMF and ethyl bromoacetate (8.24 mL, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 mL). The combined filtrate was evaporated to dryness, in vacuo. Water (200 mL) was added to the yellowish-orange solid material and the pH adjusted to 6 with 4N HCl. After stirring at 0° C. for 10 minutes, the solid was filtered off, washed with water, and recrystallized from 96percent ethanol (150 mL). The title compound was isolated by filtration and washed thoroughly with ether. Yield: 3.4 g (20percent). M.p. 215.5°-220° C. Anal. for C₉ H₁₁ N₅ O₂ found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). ¹ H-NMR (250 MHz; DMSO-d₆): 7.25 (bs, 2H, NH₂), 5.06 (s, 2H, NCH₂), 4.17 (q, 2H, J=7.11 Hz, OCH₂) and 1.21 (t, 3H, J=7.13 Hz, NCH₂). ¹³ C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm^-1: 3855, 3274, 3246, 3117, 2989, 2940, 2876, 2753, 2346, 2106, 1899, 1762, 1742, 1742, 1671, 1644, 1606, 1582, 1522, 1477, 1445 and 1422.

Reference： [1] Journal of Organic Chemistry, 1994, vol. 59, # 19, p. 5767 - 5773
[2] Tetrahedron, 2005, vol. 61, # 34, p. 8295 - 8305
[3] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 1, p. 19 - 26
[4] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 7, p. 2300 - 2313
[5] Dalton Transactions, 2012, vol. 41, # 33, p. 10043 - 10051
[6] Journal of the Chemical Society, Chemical Communications, 1993, # 9, p. 800 - 801
[7] Russian Journal of Bioorganic Chemistry, 1995, vol. 21, # 2, p. 112 - 114[8] Bioorganicheskaya Khimiya, 1995, vol. 21, # 2, p. 130 - 132
[9] Russian Journal of Bioorganic Chemistry, 1995, vol. 21, # 7, p. 464 - 469[10] Bioorganicheskaya Khimiya, 1995, vol. 21, # 7, p. 539 - 544
[11] Patent: US6414112, 2002, B1,
[12] Patent: US6441130, 2002, B1,
[13] Patent: US6451968, 2002, B1,
[14] Patent: US5977296, 1999, A,
[15] Patent: US5539082, 1996, A,
[16] Patent: US5719262, 1998, A,
[17] Patent: EP804456, 2002, B1,
[18] Patent: EP804456, 2002, B1,
[19] Patent: US6228982, 2001, B1,
[20] Patent: US6710164, 2004, B1,
[21] Patent: US6713602, 2004, B1,

2
[ 105-39-5 ]
[ 66224-66-6 ]
[ 25477-96-7 ]

Reference： [1] European Journal of Medicinal Chemistry, 2008, vol. 43, # 12, p. 2778 - 2783

3
[ 133469-38-2 ]
[ 122-51-0 ]
[ 25477-96-7 ]

Reference： [1] Synthesis, 1991, # 2, p. 157 - 159

4
[ 40428-86-2 ]
[ 105-36-2 ]
[ 25477-96-7 ]

Reference： [1] Nucleosides and Nucleotides, 1995, vol. 14, # 3-5, p. 373 - 375

5
[ 35910-49-7 ]
[ 64-17-5 ]
[ 40429-60-5 ]
[ 25477-96-7 ]
[ 28987-93-1 ]

Reference： [1] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 5, p. 1392 - 1407

[ 25477-96-7 ] Synthesis Path-Downstream 1~85

1
[ 25477-96-7 ]
[ 82892-54-4 ]
[ 149376-66-9 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 5767 - 5773
[2]Journal of the Chemical Society. Chemical communications,1993,p. 800 - 801

2
[ 25477-96-7 ]
[ 55175-33-2 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

3
[ 25477-96-7 ]
[ 95789-90-5 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130
[2]Helvetica Chimica Acta,2008,vol. 91,p. 1 - 20
[3]European Journal of Medicinal Chemistry,2008,vol. 43,p. 2778 - 2783

4
[ 35910-49-7 ]
[ 64-17-5 ]
[ 40429-60-5 ]
[ 25477-96-7 ]
[ 28987-93-1 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,1982,vol. 47,p. 1392 - 1407

5
[ 105-36-2 ]
[ 66224-66-6 ]
[ 25477-96-7 ]

Yield	Reaction Conditions	Operation in experiment
59%		General procedure: To a suspension of 9H-purine (1c, 1.20 g, 10.0 mmol) in anhydrous DMF (15 mL) at 0 C was added sodium hydride (0.48 g, 12.0 mmol) in batches and then stirred vigorously 1 hour at room temperature under argon. Ethyl bromoacetate (1.33 mL, 12.0 mmol) was added dropwise via syringe and stirred continuously for another 2 hours. The solvent was evaporated in vacuo pressure. Water (15 mL) was added to the residue and extracted with ethyl acetate (3 × 20 mL). The combined organic phases were dried over Na2SO4, and evaporated, in vacuo. The residue was purified by chromatography on a silica gel column (30 × 6 cm). Elution with 1:2 to 1:3 hexanes- ethyl acetate gave 3a as white powder.
3.4 g (20%)	With potassium carbonate; In water; N,N-dimethyl-formamide;	EXAMPLE 26 Synthesis of 9-carboxymethyladenine ethyl ester Adenine (10 g, 74 mmol) and potassium carbonate (10.29 g, 74 mmol) were suspended in DMF and ethyl bromoacetate (8.24 mL, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 mL). The combined filtrate was evaporated to dryness, in vacuo. Water (200 mL) was added to the yellowish-orange solid material and the pH adjusted to 6 with 4 N HCl. After stirring at 0 C. for 10 minutes, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 mL). The title compound was isolated by filtration and washed thoroughly with ether. Yield: 3.4 g (20%). M.p. 215.5-220 C. Anal. for C9H11N5O2 found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1H-NMR (250 MHz; DMSO-d6): 7.25 (bs, 2H, NH), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8) and 1422(8.6).
	With potassium carbonate; In N,N-dimethyl-formamide;	EXAMPLE 18 9-Carboxymethyl Adenine Ethyl Ester (18) Adenine (10.0 g, 74 mmol) and potassium carbonate (10.29 g, 74.0 mmol) were suspended in DMF and ethyl bromoacetate (8.24 ml, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 ml). The combined filtrate was evaporated to dryness, in vacuo. The yellow-orange solid material was poured into water (200 ml) and 4 N HCl was added to pH'6. After stirring at 0 C. for 10 min, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 ml). The title compound was isolated by filtration and washed thoroughly with ether. Yield 3.4 g (20%). M.p. 215.5-220 C. Anal. for C9H11N5O2 found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1H-NMR (250 MHz; DMSO-d6): (s, 2H, H-2 & H-8), 7.25 (b. s., 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (z, 3H, J=7.13 Hz, NCH2) 13C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAD-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8) and 1422(8.6).

	With potassium carbonate; In N,N-dimethyl-formamide;	EXAMPLE 18 9-Carboxymethyl Adenine Ethyl Ester (18) Adenine (10.0 g, 74 mmol) and potassium carbonate (10.29 g, 74.0 mmol) were suspended in DMF and ethyl bromoacetate (8.24 ml, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 ml). The combined filtrate was evaporated to dryness, in vacuo. The yellow-orange solid material was poured into water (200 ml) and 4 N HCl was added to pH'6. After stirring at 0 C. for 10 min, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 ml). The title compound was isolated by filtration and washed thoroughly with ether. Yield 3.4 g (20%). M.p. 215.5-220 C. Anal. for C9H11N5O2 found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1H-NMR (250 MHz; DMSO-d6): (s, 2H, H-2 & H-8), 7.25 (b. s., 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8) and 1422(8.6). The position of alkylation was verified by X-ray crystallography on crystals, which were obtained by recrystallization from 96% ethanol. Alternatively, 9-carboxymethyl adenine ethyl ester 18, can be prepared by the following procedure.
	With potassium carbonate; In N,N-dimethyl-formamide;	EXAMPLE 9 9-Carboxymethyl adenine ethyl ester (18) Adenine (10.0 g, 74 mmol) and potassium carbonate (10.29 g, 74.0 mmol) were suspended in DMF and ethyl bromoacetate (8.24 ml, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 ml). The combined filtrate was evaporated to dryness, in vacuo. The yellow-orange solid material was poured into water (200 ml) and 4 N HCl was added to pH~6. After stirring at 0 C. for 10 min, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 ml). The title compound was isolated by filtration and washed thoroughly with ether. Yield 3.4 g (20%). M.p. 215.5-220 C. Anal. for C9 H11 N5 O2 found (calc.): C: 48.86 (48.65); H: 5.01 (4.91); N: 31.66 (31.42). 1 H-NMR (250 MHz; DMSO-d6): (s, 2H, H-2 & H-8), 7.25 (b. s., 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13 C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274 (10.4), 3246 (14.0), 3117 (5.3), 2989 (22.3), 2940 (33.9), 2876 (43.4), 2753 (49.0), 2346 (56.1), 2106 (57.1), 1899 (55.7), 1762 (14.2), 1742 (14.2), 1742 (1.0), 1671 (1.8), 1644 (10.9), 1606 (0.6), 1582 (7.1), 1522 (43.8), 1477 (7.2), 1445 (35.8) and 1422 (8.6).
	With potassium carbonate; In N,N-dimethyl-formamide;	EXAMPLE 47 9-Carboxymethyl adenine ethyl ester Adenine (10.0 g, 74 mmol) and potassium carbonate (10.29 g, 74.0 mmol) were suspended in DMF and ethyl bromoacetate (8.24 ml, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 ml). The combined filtrate was evaporated to dryness, in vacuo. The yellow-orange solid material was poured into water (200 ml) and 4N HCl was added to pH~6. After stirring at 0 C. for 10 min, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 ml). The title compound was isolated by filtration and washed thoroughly with ether. Yield 3.4 g (20%). M.p. 215.5-220 C. Anal. for C9 H11 N5 O2 found (calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1 H-NMR (250 MHz; DMSO-d6): (s, 2H, H-2 & H-8), 7.25 (b. s., 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13 C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671 (1.8), 1644 (10.9), 1606 (0.6), 1582 (7.1), 1522 (43.8), 1477 (7.2), 1445 (35.8) and 1422 (8.6).
3.4 g (20%)	With potassium carbonate; In water; N,N-dimethyl-formamide;	EXAMPLE 26 Synthesis of 9-carboxymethyladenine ethyl ester Adenine (10 g, 74 mmol) and potassium carbonate (10.29 g, 74 mmol) were suspended in DMF and ethyl bromoacetate (8.24 mL, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 mL). The combined filtrate was evaporated to dryness, in vacuo. Water (200 mL) was added to the yellowish-orange solid material and the pH adjusted to 6 with 4N HCl. After stirring at 0 C. for 10 minutes, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 mL). The title compound was isolated by filtration and washed thoroughly with ether. Yield: 3.4 g (20%). M.p. 215.5-220 C. Anal. for C9 H11 N5 O2 found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1 H-NMR (250 MHz; DMSO-d6): 7.25 (bs, 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13 C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1: 3855, 3274, 3246, 3117, 2989, 2940, 2876, 2753, 2346, 2106, 1899, 1762, 1742, 1742, 1671, 1644, 1606, 1582, 1522, 1477, 1445 and 1422.
	With potassium carbonate; In N,N-dimethyl-formamide;	EXAMPLE 18 9-Carboxymethyl adenine ethyl ester (18) Adenine (10.0 g, 74 mmol) and potassium carbonate (10.29 g, 74.0 mmol) were suspended in DMF and ethyl bromoacetate (8.24 ml, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 ml). The combined filtrate was evaporated to dryness, in vacuo. The yellow-orange solid material was poured into water (200 ml) and 4 N HCl was added to pH'6. After stirring at 0C for 10 min, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 ml). The title compound was isolated by filtration and washed thoroughly with ether. Yield 3.4 g (20%). M.p. 215.5-220C. Anal. for C9H11N5O2 found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1H-NMR (250 MHz; DMSO-d6): (s, 2H, H-2 & H-8), 7.25 (b. s., 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8) and 1422(8.6).
	With potassium carbonate; In N,N-dimethyl-formamide;	A. 9-Carboxymethyl adenine ethyl ester (31A) Adenine (10.0 g, 74 mmol) and potassium carbonate (10.29 g, 74.0 mmol) were suspended in DMF and ethyl bromoacetate (8.24 ml, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 ml). The combined filtrate was evaporated to dryness, in vacuo. The yellow-orange solid material was poured into water (200 ml) and 4 N HCl was added to pH'6. After stirring at 0C for 10 min, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 ml). The title compound was isolated by filtration and washed thoroughly with ether. Yield 3.4 g (20%). M.p. 215.5-220C. Anal. for C9H11N5O2 fcund(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1H-NMR (250 MHz; DMSO-d6): (s, 2H, H-2 & H-8), 7.25 (b. s., 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8) and 1422(8.6).
	With potassium carbonate; In N,N-dimethyl-formamide;	EXAMPLE 40 9-Carboxymethyl adenine ethyl ester Adenine (10.0 g, 74 mmol) and potassium carbonate (10.29 g, 74.0 mmol) were suspended in DMF and ethyl bromoacetate (8.24 ml, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 ml). The combined filtrate was evaporated to dryness, in vacuo. The yellow-orange solid material was poured into water (200 ml) and 4 N HCl was added to pH'6. After stirring at 0 C. for 10 min, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 ml). The title compound was isolated by filtration and washed thoroughly with ether. Yield 3.4 g (20%). M.p. 215.5-220 C. Anal. for C9H11N5O2 found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1H-NMR (250 MHz; DMSO-d6): (s, 2H, H-2 & H-8), 7.25 (b. s., 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8) and 1422(8.6).
	With potassium carbonate; In water; N,N-dimethyl-formamide;	EXAMPLE 26 Synthesis of 9-carboxymethyladenine Ethyl Ester Adenine (10 g, 74 mmol) and potassium carbonate (10.29 g, 74 mmol) were suspended in DMF and ethyl bromoacetate (8.24 mL, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 mL). The combined filtrate was evaporated to dryness, in vacuo. Water (200 mL) was added to the yellowish-orange solid material and the pH adjusted to 6 with 4 N HCl. After stirring at 0 C. for 10 minutes, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 mL). The title compound was isolated by filtration and washed thoroughly with ether. Yield: 3.4 g (20%). M.p. 215.5-220 C. Anal. for C9H11N5O2 found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1H-NMR (250 MHz; DMSO-d6): 7.25 (bs, 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8), and 1422(8.6). The position of alkylation was verified by X-ray crystallography on crystals, which were obtained by recrystallization from 96% ethanol. Alternatively, 9-carboxymethyladenine ethyl ester can be prepared by the following procedure.
	With potassium carbonate; In N,N-dimethyl-formamide;	EXAMPLE 30 9-Carboxymethyl Adenine Ethyl Ester Adenine (10.0 g, 74 mmol) and potassium carbonate (10.29 g; 74.0 mmol) were suspended in DMF and ethyl bromoacetate (8.24 ml, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 ml). The combined filtrate was evaporated to dryness, in vacuo. The yellow-orange solid material was poured into water (200 ml) and 4 N HCl was added to pH'6. After stirring at 0 C. for 10 min, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 ml). The title compound was isolated by filtration and washed thoroughly with ether. Yield 3.4 g (206). M.p. 215.5-220 C. Anal. for C9H11N5O2 found(calc.): C, 48.86(48.65); H, 5.01(4.91); N, 31.66(31.42). 1H-NMR (250 MHz; DMSO-d6) (s, 2H, H-2 & H-8), 7.25 (b. s., 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8) and 1422(8.6).

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 5767 - 5773
[2]Tetrahedron,2005,vol. 61,p. 8295 - 8305
[3]Journal of the Chemical Society. Perkin Transactions 1 (2001),2000,p. 19 - 26
[4]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 1541 - 1545
[5]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2300 - 2313
[6]Dalton Transactions,2012,vol. 41,p. 10043 - 10051
[7]Journal of the Chemical Society. Chemical communications,1993,p. 800 - 801
[8]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 112 - 114
Bioorganicheskaya Khimiya,1995,vol. 21,p. 130 - 132
[9]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 464 - 469
Bioorganicheskaya Khimiya,1995,vol. 21,p. 539 - 544
[10]Patent: US6414112,2002,B1
[11]Patent: US6441130,2002,B1
[12]Patent: US6451968,2002,B1
[13]Patent: US5977296,1999,A
[14]Patent: US5539082,1996,A
[15]Patent: US5719262,1998,A
[16]Patent: EP804456,2002,B1
[17]Patent: EP804456,2002,B1
[18]Patent: US6228982,2001,B1
[19]Patent: US6710164,2004,B1
[20]Patent: US6713602,2004,B1

6
[ 133469-38-2 ]
[ 122-51-0 ]
[ 25477-96-7 ]

Reference： [1]Synthesis,1991,p. 157 - 159

7
[ 25477-96-7 ]
[ 13325-10-5 ]
9-(hydroxybutylaminocarbonylmethyl)adenine [ No CAS ]

Reference： [1]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 112 - 114
Bioorganicheskaya Khimiya,1995,vol. 21,p. 130 - 132
[2]Nucleosides and Nucleotides,1995,vol. 14,p. 373 - 375

8
[ 25477-96-7 ]
[ 98-88-4 ]
[ 171406-46-5 ]

Reference： [1]Nucleosides and Nucleotides,1995,vol. 14,p. 373 - 375
[2]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 464 - 469
Bioorganicheskaya Khimiya,1995,vol. 21,p. 539 - 544

9
[ 25477-96-7 ]
[ 141-43-5 ]
9-(hydroxyethylaminocarbonylmethyl)adenine [ No CAS ]

Reference： [1]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 112 - 114
Bioorganicheskaya Khimiya,1995,vol. 21,p. 130 - 132
[2]Nucleosides and Nucleotides,1995,vol. 14,p. 373 - 375

10
[ 40428-86-2 ]
[ 105-36-2 ]
[ 25477-96-7 ]

Reference： [1]Nucleosides and Nucleotides,1995,vol. 14,p. 373 - 375

11
[ 25477-96-7 ]
[ 156-87-6 ]
9-(hydroxypropylaminocarbonylmethyl)adenine [ No CAS ]

Reference： [1]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 112 - 114
Bioorganicheskaya Khimiya,1995,vol. 21,p. 130 - 132
[2]Nucleosides and Nucleotides,1995,vol. 14,p. 373 - 375

12
[ 25477-96-7 ]
[ 20128-29-4 ]

Yield	Reaction Conditions	Operation in experiment
45%	With sodium hydroxide; In water; at 20℃; for 1h;	General procedure: Sodium hydroxide (0.61 g, 15.0 mmol) dissolved in 10 mL water was added dropwise to the flask contained ethyl 2-(9H-purin-9-yl) acetate (3a, 1.05 g, 5.1 mmol). The reaction mixture was stirred for 1 hour at room temperature and then cooled to 0 C . The solution was acidified to pH 4.0 with 4 M HCl (aqueous) and stirred for another 0.5 hour at 0 C . The precipitate was isolated by filtration and dried, in vacuo, over P2O5 to give 2c as white powder: yield 0.50 g (55%).

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 8125 - 8130
[2]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2300 - 2313
[3]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 1541 - 1545

13
[ 25477-96-7 ]
[ 100-07-2 ]
ethyl 2-{6-[di(4-methoxybenzoyl)amino]-9H-9-purinyl}acetate [ No CAS ]

Reference： [1]Pharmazie,2006,vol. 61,p. 261 - 268
[2]Journal of the Chemical Society. Perkin Transactions 1 (2001),2000,p. 19 - 26

Yield	Reaction Conditions	Operation in experiment
3.4 g (20%)		EXAMPLE 26 Synthesis of 9-carboxymethyladenine ethyl ester. Adeninc (10 g, 74 mmol) and potassium carbonate (10.29 g, 74 mmol) were suspended in DMF and ethyl bromoacetate (8.24 mL, 74 mmol) was added. The suspension was stirred for 2.5 h under nitrogen at room temperature and then filtered. The solid residue was washed three times with DMF (10 mL). The combined filtrate was evaporated to dryness, in vacuo. Water (200 mL) was added to the yellowish-orange solid material and the pH adjusted to 6 with 4N HCl. After stirring at 0 C. for 10 minutes, the solid was filtered off, washed with water, and recrystallized from 96% ethanol (150 mL). The title compound was isolated by filtration and washed thoroughly with ether. Yield: 3.4 g (20%). M.p. 215.5-220 C. Anal. for C9 H11 N5 O2 found(calc.): C: 48.86(48.65); H: 5.01(4.91); N: 31.66(31.42). 1 H-NMR (250 MHz; DMSO-d6): 7.25 (bs, 2H, NH2), 5.06 (s, 2H, NCH2), 4.17 (q, 2H, J=7.11 Hz, OCH2) and 1.21 (t, 3H, J=7.13 Hz, NCH2). 13 C-NMR. 152.70, 141.30, 61.41, 43.97 and 14.07. FAB-MS. 222 (MH+). IR: Frequency in cm-1 (intensity). 3855 (54.3), 3274(10.4), 3246(14.0), 3117(5.3), 2989(22.3), 2940(33.9), 2876(43.4), 2753(49.0), 2346(56.1), 2106(57.1), 1899(55.7), 1762(14.2), 1742(14.2), 1742(1.0), 1671(1.8), 1644(10.9), 1606(0.6), 1582(7.1), 1522(43.8), 1477(7.2), 1445(35.8) and 1422(8.6).
36 g (44%)		9-(Ethyloxycarbonylmethyl)-6-aminopurine (9) Adenine (8)(50 g, 0.37 mol) was suspended in DMF (750 mL) in a three neck roundbottle flask equipped with mechanical stirring, nitrogen inlet, and a dropping funnel. Sodium hydride (16 g, 0.40 mol, 60% suspension) was added at 10 C in portions over 1 h. The mixture was stirred at room temperature for 1 h, followed by dropwise addition of 2-bromoacetic acid ethyl ester (123 g, 82 mL, 0.74 mol) over 3 h, and subsequently left at room temperature for 20 h. The yellow solution was evaporated to dryness and stirred for 2 h with water (500 mL). The crude product was collected by filtration, washed with water and cold ethanol. Yield: 36 g (44 %).

15
[ 25477-96-7 ]
2-(6-amino-purin-9-yl)-N-hydroxy-acetamide [ No CAS ]

Reference： [1]Synthetic Communications,2003,vol. 33,p. 1977 - 1995

16
[ 25477-96-7 ]
[ 24424-99-5 ]
[ 866133-26-8 ]

Reference： [1]Journal of Organic Chemistry,2008,vol. 73,p. 3807 - 3816
[2]Tetrahedron,2005,vol. 61,p. 8875 - 8887

17
[ 25477-96-7 ]
[ 14470-28-1 ]
(6-[(4-methoxy-phenyl)-diphenyl-methyl]-amino}-purin-9-yl)-acetic acid ethyl ester [ No CAS ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 8295 - 8305

18
[ 25477-96-7 ]
[ 109-76-2 ]
[ 918529-79-0 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 7150 - 7159

19
[ 25477-96-7 ]
8-(succinylamido-3-propylaminocarbonylmethyl)adenine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 7150 - 7159

20
[ 25477-96-7 ]
N-{3-[2-(6-amino-purin-9-yl)-acetylamino]-propyl}-N'-(1-{1-[1-(1-carbamoyl-4-guanidino-butylcarbamoyl)-4-guanidino-butylcarbamoyl]-4-guanidino-butylcarbamoyl}-4-guanidino-butyl)-succinamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 7150 - 7159

21
[ 25477-96-7 ]
[ 879481-12-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2300 - 2313

22
[ 25477-96-7 ]
N-((2S,3R,4R,5S,6R)-4,5-Dihydroxy-6-hydroxymethyl-2-phenylsulfanyl-tetrahydro-pyran-3-yl)-2-(6-oxo-1,6-dihydro-purin-9-yl)-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2300 - 2313

23
[ 25477-96-7 ]
[ 6298-53-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 2300 - 2313

24
[ 25477-96-7 ]
[ 263254-53-1 ]

Reference： [1]Pharmazie,2006,vol. 61,p. 261 - 268

25
[ 25477-96-7 ]
N₂-[3-(dimethylamino)propyl]-4-[(2-{6-[(4-methoxybenzoyl)amino]-9H-9-purinyl}acetyl)amino]-1-methyl-1H-2-pyrrole-carboxamide [ No CAS ]

Reference： [1]Pharmazie,2006,vol. 61,p. 261 - 268

26
[ 25477-96-7 ]
N₂-[5-([3-(dimethylamino)propyl]amino}carbonyl)-1-methyl-1H-3-pyrrolyl]-4-[(2-(6-[(4-methoxybenzoyl)amino]-9H-9-purinyl)acetyl)amino]-1-methyl-1H-2-pyrrole-carboxamide [ No CAS ]

Reference： [1]Pharmazie,2006,vol. 61,p. 261 - 268

27
[ 25477-96-7 ]
[ 866133-31-5 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 8875 - 8887

28
[ 25477-96-7 ]
N-(2-pentacosa-10,12-diynoylaminoethyl)-N-(adenin-9-ylacetyl)glycine hydrochloride [ No CAS ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 8875 - 8887

29
[ 25477-96-7 ]
[ 175695-25-7 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 8875 - 8887

30
[ 25477-96-7 ]
[ 172405-51-5 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 8295 - 8305

31
[ 25477-96-7 ]
[ 864776-34-1 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 8295 - 8305

32
[ 25477-96-7 ]
[ 682753-01-1 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 8295 - 8305

33
[ 25477-96-7 ]
2-(6-amino-purin-9-yl)-N-hydroxy-acetamide; hydrochloride [ No CAS ]

Reference： [1]Synthetic Communications,2003,vol. 33,p. 1977 - 1995

34
[ 25477-96-7 ]
[ 172405-18-4 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2000,p. 19 - 26

35
[ 25477-96-7 ]
([2-(9H-Fluoren-9-ylmethoxycarbonylamino)ethyl]-{2-[6-(4-methoxybenzoylamino)purin-9-yl]acetyl}amino)acetic acid [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2000,p. 19 - 26

36
[ 25477-96-7 ]
[ 263254-51-9 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 1 (2001),2000,p. 19 - 26

37
[ 25477-96-7 ]
[6-Amino-5-(1-carboxymethyl-5-methyl-2-oxo-1,2-dihydro-pyrimidin-4-ylamino)-pyrimidin-4-yl]-formyl-amino}-acetic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 8125 - 8130

38
[ 25477-96-7 ]
({6-Amino-5-[1-((2R,4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-methyl-2-oxo-1,2-dihydro-pyrimidin-4-ylamino]-pyrimidin-4-yl}-formyl-amino)-acetic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 8125 - 8130

39
[ 25477-96-7 ]
[ 171486-04-7 ]

Reference： [1]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 464 - 469
Bioorganicheskaya Khimiya,1995,vol. 21,p. 539 - 544

40
[ 25477-96-7 ]
[ 168696-31-9 ]

Reference： [1]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 464 - 469
Bioorganicheskaya Khimiya,1995,vol. 21,p. 539 - 544

41
[ 25477-96-7 ]
{2-[2-(6-Benzoylamino-purin-9-yl)-acetylamino]-ethyl}-phosphonic acid [ No CAS ]

Reference： [1]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 464 - 469
Bioorganicheskaya Khimiya,1995,vol. 21,p. 539 - 544

42
[ 25477-96-7 ]
[ 196302-99-5 ]

Reference： [1]Russian Journal of Bioorganic Chemistry,1995,vol. 21,p. 464 - 469
Bioorganicheskaya Khimiya,1995,vol. 21,p. 539 - 544

43
[ 25477-96-7 ]
[ 149376-67-0 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 5767 - 5773
[2]Journal of the Chemical Society. Chemical communications,1993,p. 800 - 801

44
[ 25477-96-7 ]
[ 149376-69-2 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 5767 - 5773
[2]Journal of the Chemical Society. Chemical communications,1993,p. 800 - 801

45
[ 25477-96-7 ]
[ 149376-68-1 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 5767 - 5773
[2]Journal of the Chemical Society. Chemical communications,1993,p. 800 - 801

46
[ 25477-96-7 ]
[ 95789-93-8 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

47
[ 25477-96-7 ]
[ 95790-15-1 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

48
[ 25477-96-7 ]
[ 95790-02-6 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

49
[ 25477-96-7 ]
[ 95790-03-7 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

50
[ 25477-96-7 ]
[ 95790-10-6 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

51
[ 25477-96-7 ]
[ 95790-04-8 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

52
[ 25477-96-7 ]
[ 95790-13-9 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

53
[ 25477-96-7 ]
[ 95789-95-0 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

54
[ 25477-96-7 ]
[ 95789-96-1 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

55
[ 25477-96-7 ]
[ 95790-14-0 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

56
[ 25477-96-7 ]
[ 95789-97-2 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 104 - 107
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 126 - 130

57
[ 25477-96-7 ]
[ 620628-68-4 ]

Yield	Reaction Conditions	Operation in experiment
85%		Example 14 [0259] [6-N-(Piperonyloxycarbonyl)-adenin-9-yl]-acetic acid ethyl ester [0260] The title compound (6.8 g, 85%) was synthesized from (adenin-9-yl)-acetic acid ethyl ester (4.42 g, 20 mmol) as per the procedure of Example 13. 1H-NMR (500 MHz; DMSO-d6) delta 10.65 (s, 1H), 8.62 (s, 1H), 8.44 (s, 1H), 7.05 (s, 1H), 6.95 (d, 1H), 6.92 (d, 1H), 6.03 (s, 2H), 5.20 (s, 2H), 5.12 (s, 2H), 4.18 (q, 2H), 1.22 (t, 3H).

Reference： [1]Patent: US2003/225252,2003,A1 .Location in patent: Page 16

58
[ 105-39-5 ]
[ 66224-66-6 ]
[ 25477-96-7 ]

Reference： [1]European Journal of Medicinal Chemistry,2008,vol. 43,p. 2778 - 2783

59
[ 25477-96-7 ]
[ 2065-75-0 ]
[ 1147498-01-8 ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 9446 - 9451

60
[ 25477-96-7 ]
[ 77-86-1 ]
[ 1394154-14-3 ]

Reference： [1]Dalton Transactions,2012,vol. 41,p. 10043 - 10051

61
[ 25477-96-7 ]
[ 111-42-2 ]
2-(6-amino-9H-purin-9-yl)-N,N-bis(2-hydroxyethyl)acetamide [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 9249 - 9260

62
[ 25477-96-7 ]
N-benzoyl-N-(9-(2-(bis(2-hydroxyethyl)amino)-2-oxoethyl)-9H-purin-6-yl)benzamide [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 9249 - 9260

63
[ 25477-96-7 ]
N-benzoyl-N-(9-(2-((2-(bis(4-methoxyphenyl)(phenyl) methoxy)-ethyl)(2-hydroxyethyl)amino)-2-oxoethyl)-9H-purin-6-yl)benzamide [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 9249 - 9260

64
[ 25477-96-7 ]
2-(2-(6-(N-benzoylbenzamido)-9H-purin-9-yl)-N-(2-(bis(4-methoxyphenyl)(phenyl)methoxy)ethyl)acetamido)ethyl-2-cyanoethyl diisopropylphosphoramidite [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 9249 - 9260

65
[ 25477-96-7 ]
6′-bromo-8′-methyl-2′H-spiro[cyclohexane-1,3′-imidazo[1,5-a]pyridine]-1′,5′-dione [ No CAS ]
ethyl {6-[(8'-methyl-1',5'-dioxo-1',5'-dihydro-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridin]-6'-yl)amino]-9H-purin-9-yl}acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
33%	With tris-(dibenzylideneacetone)dipalladium(0); palladium diacetate; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; XPhos; In 1,4-dioxane; at 100℃; for 2h;Inert atmosphere;	To a solution of 150 mg (482 pmol) 6-bromo-8-methyl-2H-spiro[cyclohexane-1 3-imidazo[1,5-a]pyridine]-1,5-dione (GAS-No: 1849592-70-6; PGT Int. AppI. (2015), WO2015200481) and 117 mg (530 pmol) <strong>[25477-96-7]ethyl (6-amino-9H-purin-9-yl)acetate</strong> (GAS-No: 25477-96-7) in 18 mL 1 ,4-dioxane was added 471 mg cesium carbonate and the mixture wasdegassed and purged with argon several times. 29.8 mg 4,5-bis(diphenylphosphino)-9,9- dim ethylxanthene, 24.6 mg 2-(dicyclohexyl-phosphino)-2,4,6-triisopropylbiphenyl, 11 .6 mg palladium(ll)acetate and 47.2 mg tris(dibenzylideneacetone)dipalladium(0) were added and the mixture was stirred at 1000 for 2 hours. The m ixture was concentrated and the residue purified by flash chromatography (Biotage SNAP cartridge silica 25 g,ethanol:dichloromethane) and crystallized from ethanol to give 75 mg (33%) of the title compound.LG-MS: m/z = 452.4 [M÷H].1HNMR (400 MHz, DMSO-d6), 6 [ppm]= 1.22 (3H), 1.25 (1H), 1.49 (2H), 1.59-1.83 (5H),2.52 (3H), 3.00 (2H), 4.19 (2H), 5.20 (2H), 8.41 (1H), 8.63 (1H), 8.72 (1H), 8.91 (1H), 10.19(1H);: hidden by solvent peak.

Reference： [1]Patent: WO2018/134148,2018,A1 .Location in patent: Page/Page column 66; 67

66
[ 25477-96-7 ]
{6-[(8'-methyl-1',5'-dioxo-1',5'-dihydro-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridin]-6'-yl)amino]-9H-purin-9-yl}acetic acid [ No CAS ]

Reference： [1]Patent: WO2018/134148,2018,A1

67
[ 25477-96-7 ]
N,N-dimethyl-2-{6-[(8'-methyl-1',5'-dioxo-1',5'-dihydro-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridin]-6'-yl)amino]-9H-purin-9-yl}acetamide [ No CAS ]

Reference： [1]Patent: WO2018/134148,2018,A1

68
[ 25477-96-7 ]
N-[2-(dimethylamino)ethyl]-N-methyl-2-{6-[(8'-methyl-1',5'-dioxo-1',5'-dihydro-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridin]-6'-yl)amino]-9H-purin-9-yl}acetamide [ No CAS ]

Reference： [1]Patent: WO2018/134148,2018,A1

69
[ 25477-96-7 ]
[ 530-62-1 ]
[ 75-65-0 ]
C₁₄H₁₉N₅O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%		To a suspension of adenine-AcOEt (4; 50.0?g, 226?mmol, co-evaporated with 2??100?mL of dry DMF) in DMF (450?mL, dried over 3?A?MS) was added 1,1'-carbonyldiimidazole (CDI, 73.3?g, 452?mmol). The mixture was heated to 105?C and stirred for 1?h, and then additional CDI (27.5?g, 170?mmol) was added. After 1?h, the mixture was cooled to 90?C and tert-BuOH (64.8?mL, 50.3?g, 678?mmol) was added, after which the mixture was stirred at rt overnight. Most of the solvent was removed in vacuo leaving a residue (?300?g) to which EtOAc (500?mL) was added. The resulting organic solution was washed with water (500?mL). The aqueous layer was extracted back with EtOAc (2??500?mL), and the combined organic layers were washed with brine (500?mL). The brine layer was extracted back with EtOAc (250?mL). All EtOAc phases were combined and dried (Na2SO4) and concentrated in vacuo. The residue (?300?g) was diluted with petrol ether (500?mL), and then the mixture was cooled to 0?C and stirred for 1?h during which a precipitate formed. The white solid was filtered and washed further with petrol ether. The mother liquor was evaporated and treated similarly with EtOAc and petrol ether to yield a second crop of solid.Drying overnight under vacuum of the combined portions afforded 5 (33.0g, 103mmol, 45%) as an amorphous white solid. 1H NMR (600MHz, CDCl3): delta ppm 1.21 (t, 3H, J=7.1Hz, CH2CH3), 1.48 (s, 9H, 3×CH3 in Boc), 4.18 (q, 2H, J=7.1Hz, CH2CH3), 5.18 (s, 2H, CH2), 8.40, 8.58 (each s, 1H, H-2/H-8), 10.09 (s, 1H, NHBoc); 13C NMR (150MHz, CDCl3): delta ppm 14.0, 27.8, 44.2, 61.5, 80.1, 123.0, 144.4, 149.9, 151.1, 151.6, 152.0, 167.7; HRMS: calcd for [M+H]+ 322.15153, found 322.15221; DeltaM=2.1ppm.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 168,p. 134 - 145

70
[ 25477-96-7 ]
[ 511534-99-9 ]

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 168,p. 134 - 145

71
[ 25477-96-7 ]
[ 186046-99-1 ]

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 168,p. 134 - 145

72
[ 25477-96-7 ]
[ 42498-44-2 ]
ethyl 2-(6-([1,1'-biphenyl]-3-carboxamido)-9H-purin-9-yl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
57%	With pyridine;Inert atmosphere;	General procedure: To a stirred solution of N7- or N9- substituted adenine derivatives1a, 1b, 2a, 2b, 3, 4 or 5 (1.05 mmol) in pyridine (3 mL) wasadded portion wise under argon the biphenyl-3-carbonyl chloride(1.15 mmol). The solution was stirred at rt or 100 C until TLCrevealed that the starting material was consumed. Solvents wereremoved under reduced pressure and the residue was purified onsilica gel column chromatography (CH2Cl2/MeOH, 0-10%) to providecompounds 6-10. Additional precipitation of a methanolicsolution of compounds 7a and 7b in diethyl ether was required toobtain samples with sufficient purity.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 168,p. 28 - 44

73
[ 105-36-2 ]
[ 73-24-5 ]
[ 25477-96-7 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere;	General procedure: To a stirred solution of <strong>[73-24-5]adenine</strong> (7.40 mmol) in DMF (30 mL) wasadded under argon dry K2CO3 (10.73 mmol) and the correspondingalkyl halide (8.88 mmol). The mixture was stirred at room temperatureuntil thin layer chromatography (TLC) revealed that thestarting materialwas consumed. The solvent was evaporated underreduced pressure and the residue was purified on silica gel columnchromatography (CH2Cl2/MeOH, 0-10%) to provide compounds1-3 whereas compound 4 was isolated after precipitation in waterand filtration.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 168,p. 28 - 44

74
[ 25477-96-7 ]
2-(6-([1,1'-biphenyl]-3-carboxamido)-9H-purin-9-yl)acetic acid [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 168,p. 28 - 44

75
[ 25477-96-7 ]
[ 164265-78-5 ]
ethyl 2-(6-(2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-carboxamido)-9H-purin-9-yl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15%	With dmap; 1,1'-carbonyldiimidazole; In N,N-dimethyl-formamide; at 100℃;Inert atmosphere;	General procedure: To a stirred solution of carboxylic acid 23a-e (400 mg, 1.5 mmol)in DMF (15 mL) was added under argon N,N0-carbonyldiimidazole(1.5 eq.), N,N-dimethyl-4-aminopyridine (0.2 eq.), adenine or N-9substituted adenine 4 (3 eq.). The reaction mixture was stirred at100 C until HPLC revealed that the starting material wasconsumed. Volatiles were removed under reduced pressure. Excessof adenine was precipitated in isopropanol, filtered off and thefiltrate was evaporated. The residue was firstly purified by silica gelcolumn chromatography (CH2Cl2/EtOH/AcOH,90/5/5, v/v/v) andthen on reverse phase (RP18 using a gradient of water to methanolcontaining 1% AcOH) to provide the desired compounds.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 168,p. 28 - 44

76
[ 25477-96-7 ]
2-(6-amino-9H-purin-9-yl)-N-((2S,3R)-3-hydroxy-4-(N-isobutyl-4-methoxyphenylsulfonamido)-1-phenylbutan-2-yl)acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 1541 - 1545

77
[ 25477-96-7 ]
2-(6-amino-9H-purin-9-yl)-N-((2S,3R)-3-hydroxy-4-(N-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-yl)acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 1541 - 1545

78
[ 25477-96-7 ]
2-(6-amino-9H-purin-9-yl)-N-((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29,p. 1541 - 1545

79
[ 25477-96-7 ]
C₂₅H₂₁N₅O₄ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 9485 - 9489

80
[ 25477-96-7 ]
C₄₁H₂₉N₅O₄ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 9485 - 9489

81
[ 25477-96-7 ]
C₃₂H₂₁N₅O₃ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 9485 - 9489

82
[ 25477-96-7 ]
C₅₆H₄₆N₆O₆ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 9485 - 9489

83
[ 25477-96-7 ]
C₆₅H₆₃N₈O₇P [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 9485 - 9489

84
[ 25477-96-7 ]
C₉H₁₀BrN₅O₂ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 9485 - 9489

85
[ 25477-96-7 ]
C₂₃H₁₈BrN₅O₄ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 9485 - 9489

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 25477-96-7 ] {[proInfo.proName]}

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[ 25477-96-7 ] Synthesis Path-Upstream 1~5

[ 25477-96-7 ] Synthesis Path-Downstream 1~85

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