[ CAS No. 86357-13-3 ] {[proInfo.proName]}

Name: 86357-13-3|1,3-Diacetoxy-2-(acetoxymethoxy)propane|98%
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Quality Control of [ 86357-13-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 86357-13-3 ]

SDS Specification

Alternatived Products of [ 86357-13-3 ]

Product Details of [ 86357-13-3 ]

CAS No. :	86357-13-3	MDL No. :	MFCD08457701
Formula :	C₁₀H₁₆O₇	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUOPMEBLLUYTNT-UHFFFAOYSA-N
M.W :	248.23	Pubchem ID :	9794888
Synonyms :

Calculated chemistry of [ 86357-13-3 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.12
TPSA :	88.13 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	54.0 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	12.2 mg/ml ; 0.0491 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	18.9 mg/ml ; 0.076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.62

Safety of [ 86357-13-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 86357-13-3 ]

* 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 [ 86357-13-3 ]
Downstream synthetic route of [ 86357-13-3 ]

[ 86357-13-3 ] Synthesis Path-Upstream 1~10

1
[ 103824-51-7 ]
[ 86357-13-3 ]

Reference： [1] Patent: EP167385, 1992, B1,

2
[ 70905-45-2 ]
[ 86357-13-3 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 144 - 149

3
[ 103824-51-7 ]
[ 108-24-7 ]
[ 86357-13-3 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 144 - 149

4
[ 53883-86-6 ]
[ 127-08-2 ]
[ 86357-13-3 ]

Reference： [1] Synthesis, 1999, # 4, p. 625 - 628

5
[ 53883-86-6 ]
[ 127-09-3 ]
[ 86357-13-3 ]

Reference： [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1988, vol. 24, p. 163 - 167[2] Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 2, p. 198 - 202

6
[ 86357-13-3 ]
[ 3056-33-5 ]
[ 86357-14-4 ]

Yield	Reaction Conditions	Operation in experiment
85.3%	With boron trifluoride diethyl etherate In N,N-dimethyl-formamide at 100℃; for 10 h; Microwave irradiation	In the first step, 20.0-diacetylguanine 50.0 g (0.21 mol, 1.0 eq), 1,3-diacetoxy-2-(acetoxymethoxy)propane 104.2 g (0.42 mol, 2.0 eq ),3.0 g (0.021 mol, 0.1 eq) of boron trifluoride etherate and 200 g of N,N-dimethylformamide were placed in a microwave reactor, and the mixture was heated to 100 ° C for 10 hours.The solvent was distilled off under reduced pressure, and the mixture was cooled to room temperature. 450 g of ethyl acetate was added and refluxed for 1 hour, and the temperature was lowered to 0 to 5 ° C for 1 hour.After suction filtration and drying, the triacetyl ganciclovir compound (2) 68.3 g, the yield was 85.3percent,The purity was 95.6percent, and the compound (3) was 3.1percent.

Reference： [1] Patent: CN108467396, 2018, A, . Location in patent: Paragraph 0030; 0031; 0036; 0037; 0040; 0041; 0044; 0045

7
[ 86357-13-3 ]
[ 3056-33-5 ]
[ 86357-14-4 ]

Reference： [1] Patent: WO2004/48380, 2004, A1, . Location in patent: Page 6
[2] Patent: WO2004/48380, 2004, A1, . Location in patent: Page 7

8
[ 86357-13-3 ]
[ 86357-17-7 ]
[ 86357-14-4 ]

Yield	Reaction Conditions	Operation in experiment
46.7%	With phosphoric acid In chloroform; N,N-dimethyl-formamide	Example 7 Preparation of 9-[2-Acetoxy-1-(acetoxymethyl)ethoxy]methyl}-2-acetamidopurine-6-one (9) and 7-[2-acetoxy-1-(acetoxymethyl)ethoxy]methyl}-2-acetaminopurine-6-one (10) A mixture of diacetylguanine (10.575 g, 45 mmol), 2-acetoxymethoxy-1,3-diacetoxypropane (22.32 g, 90 mmol) and phosphoric acid (0.3 ml) in DMF (45 ml) was heated for three hours at 120° (oil bath 135°) with stirring. The suspension gradually became homogeneous. When TLC indicated the reaction was complete, the reaction solution was evaporated in vacuo to remove solvents yielding a dark-brown syrup. The syrup was dissolved in small amount of CHCl₃ and applied to a column (silica gel 60, φ4*27 cm), eluted with CH₃ OH:CHCl₃ (0-3percent) to give 9 (8.0 g, 46.7percent) and 10 (5.1 g, 29.8percent). Compound 9: mp 165°-7° (ethyl acetate); R_f 0.49 (CH₃ OH--CHCl₃ =1:9); UV (CH₃ OH) λ_max 254.5, 278.0 (sh); ¹ H NMR (DMSO-d₆) δ 12.07, 11.78 (NH, s, 2H, D₂ O exchangeable), 8.14 (s, H, 8-H), 5.53 (s, 2H, OCH₂ N), 4.11-3.94 (m, 5H, (OCH₂ CH)₂ CH), 2.18 (s, 3H, AcN), 1.88 (s, 6H, AcO). Compound 10: mp 176°-178°; R_f 0.61 (CH₃ OH:CHCl₃ =1:9); UV (CH₃ OH) λ_max 261.5 nm; ¹ H NMR (DMSO-d₆) δ 12.18, 11.63 (s, 2H, NH, D₂ O exchangeable), 8.38 (s, 1H, 8-H), 5.73 (s, 2H, OCH₂ N), 4.14-3.92 (m, 5H, (OCH₂ CH)₂ CH), 2.17 (s, 3H, AcN), 1.88 (s, 6H, AcO).

Reference： [1] Patent: US5583225, 1996, A,

9
[ 86357-13-3 ]
[ 86357-17-7 ]
[ 86357-14-4 ]
[ 13035-61-5 ]

Reference： [1] Synthesis, 1999, # 4, p. 625 - 628

10
[ 86357-13-3 ]
[ 86357-14-4 ]

Reference： [1] Synthesis, 1999, # 4, p. 625 - 628

[ 86357-13-3 ] Synthesis Path-Downstream 1~30

1
[ 53883-86-6 ]
[ 127-09-3 ]
[ 86357-13-3 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1988,vol. 24,p. 163 - 167
Khimiya Geterotsiklicheskikh Soedinenii,1988,vol. 24,p. 198 - 202

2
[ 86357-13-3 ]
2-Trifluoromethylsulfanylmethyl-1-trimethylsilanyl-1H-benzoimidazole [ No CAS ]
[ 124712-10-3 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1989,vol. 25,p. 410 - 413
Khimiya Geterotsiklicheskikh Soedinenii,1989,p. 493 - 496

3
[ 86357-13-3 ]
[ 119295-22-6 ]
[ 119295-14-6 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1988,p. 514 - 518
Khimiya Geterotsiklicheskikh Soedinenii,1988,vol. 24,p. 632 - 636

4
[ 86357-13-3 ]
[ 119295-23-7 ]
[ 119295-15-7 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1988,p. 514 - 518
Khimiya Geterotsiklicheskikh Soedinenii,1988,vol. 24,p. 632 - 636

5
[ 86357-13-3 ]
[ 119552-56-6 ]
[ 119552-63-5 ]

Reference： [1]Pharmaceutical Chemistry Journal,1988,vol. 22,p. 557 - 560
Khimiko-Farmatsevticheskii Zhurnal,1988,vol. 22,p. 833 - 836

6
[ 86357-13-3 ]
[ 119552-57-7 ]
[ 119552-64-6 ]

Reference： [1]Pharmaceutical Chemistry Journal,1988,vol. 22,p. 557 - 560
Khimiko-Farmatsevticheskii Zhurnal,1988,vol. 22,p. 833 - 836

7
[ 86357-13-3 ]
[ 86357-15-5 ]

Yield	Reaction Conditions	Operation in experiment
21.5 g (93%)	In dichloromethane;	(c) 2-(Bromomethoxy)-1,3-propanediyl Diacetate A solution of <strong>[86357-13-3]2-(acetoxymethoxy)-1,3-propanediyl diacetate</strong> (21.3 g), trimethylsilybromide (46 ml) and dry dichloromethane (200 ml) was refluxed for 18 hours. The solution was flash evaporated to yield 21.5 g (93%) of a pale yellow liquid whose 1 NMR spectrum was consistent with the desired structure, 2-bromomethoxy-1,3-propanediyl diacetate.

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 144 - 149
[2]Patent: EP167385,1992,B1

8
[ 103824-51-7 ]
[ 108-24-7 ]
[ 86357-13-3 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 144 - 149

9
[ 86357-13-3 ]
[ 13435-08-0 ]
[ 123414-13-1 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1988,vol. 24,p. 163 - 167
Khimiya Geterotsiklicheskikh Soedinenii,1988,vol. 24,p. 198 - 202

10
[ 86357-13-3 ]
[ 43183-36-4 ]
[ 123414-14-2 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1988,vol. 24,p. 163 - 167
Khimiya Geterotsiklicheskikh Soedinenii,1988,vol. 24,p. 198 - 202

11
[ 53883-86-6 ]
[ 127-08-2 ]
[ 86357-13-3 ]

Reference： [1]Synthesis,1999,p. 625 - 628

12
[ 86357-13-3 ]
9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)-N²-acetylguanine [ No CAS ]
[ 86357-17-7 ]
[ 86357-14-4 ]
[ 13035-61-5 ]

Reference： [1]Synthesis,1999,p. 625 - 628

13
[ 108-24-7 ]
glycerol formal [ No CAS ]
[ 86357-13-3 ]
[ 96429-67-3 ]

Reference： [1]Journal of Medicinal Chemistry,1985,vol. 28,p. 926 - 933
[2]Journal of Medicinal Chemistry,1985,vol. 28,p. 926 - 933

14
[ 86357-13-3 ]
[ 86357-14-4 ]

Reference： [1]Synthesis,1999,p. 625 - 628

15
[ 70905-45-2 ]
[ 86357-13-3 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 144 - 149

16
[ 86357-13-3 ]
[ 110874-23-2 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 144 - 149

17
[ 103824-51-7 ]
[ 86357-13-3 ]

Yield	Reaction Conditions	Operation in experiment
	With trifluoroborane diethyl ether; sodium hydrogencarbonate; In H2; acetic anhydride;	(b) 2-(Acetoxymethoxy)-1,3-propanediyl Diacetate To a cooled (0C) solution of 2-(methoxymethoxy)-1,3-propanediyl diacetate (25.0 g) in acetic anhydride (33.1 ml) was added dropwise boron trifluoride etherate (5.2 ml) over a 10 minute period. The resultant yellow solution was stirred 5 hours at 0C and then poured into a suspension of sodium bicarbonate (29.5 g) in H2 (200 ml) at 0C. The mixture was stirred until the foaming subsided, then extracted four times with 100 ml portions of ether. The combined ethereal extracts were washed with saturated sodium bicarbonate solution, dried over sodium sulfate, filtered and evaporated to give a yellow oil 21.3 g (75%). The 1 NMR spectrum was consistent with the desired product, 2-(acetoxymethoxy)-1,3-propanediyl diacetate.

Reference： [1]Patent: EP167385,1992,B1

18
[ 86357-13-3 ]
[ 137226-08-5 ]
N₂-acetyl-7-( 1,3-diacetoxy-2-propoxymethyl) guanine [ No CAS ]
N₂-acetyl-9-(1,3-diacetoxy-2-propoxymethyl) guanine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With p-toluenesulfonic acid monohydrate; In DMF (N,N-dimethyl-formamide); at 95 - 100℃; for 42h;	EXAMPLE-1 [0024] A mixture of diacetyl guanine (25 g, 0.106 mole), 2-acetoxymethoxy-1,3-diacetoxy propane (40.0 g, 0.161 mole), p-toluene sulfonic acid monohydrate (0.5 g) in N,N-dimethylformamide (75 ml) is heated at 95 C. to 100 C. under continuous stirring for 42 hours. After completion of the reaction, the solvents are removed under vacuum yielding a dark brown syrup. [0025] The syrup is dissolved by heating in methanol (60 ml). The resulting solution is stirred at room temperature, cooled to 0 C., stirred for 30 min. at 0-5 C. The crystallized material is filtered and washed with methanol (2×40 ml) to yield N2-acetyl-7-( 1,3-diacetoxy-2-propoxymethyl) guanine (7.67 g). [0026] The solvent from the filtrate is removed completely by distillation under reduced pressure to give an oily syrup. The oily syrup is dissolved in isopropyl alcohol and filtered through celite. The solvent is distilled off completely under vacuum. The residue is heated with a mixture of methanol (20 ml) and toluene (150 ml) at 60 C., stirred at room temperature and then at 0-5 C. for 30 minutes. The product is filtered and washed with a mixture of methanol and toluene (1:4) to yield N2-acetyl-9-(1,3-diacetoxy-2-propoxymethyl) guanine (11.0 g).
	In DMF (N,N-dimethyl-formamide); at 95 - 100℃; for 40h;	EXAMPLE-3 [0030] A mixture of diacetyl guanine (100 g, 0.425 mole), 2-acetoxymethoxy-1,3-diacetoxy propane (180 g, 0.725 mole), p-toluene sulfonic acid monohydrate (5.0 g), N2-acetyl-7-(1,3-diacetoxy-2-propoxymethyl) guanine (78 g) in N,N-dimethylformamide (350 ml) is heated at 95 C. to 100 C. under continuous stirring for 40 hours. After completion of the reaction, the solvents are removed under vacuum from the reaction mixture, yielding a dark brown syrup. [0031] The syrup is dissolved by heating in methanol (400 ml). The solution is cooled to 0 C., stirred for 1 hour at 0 to 5 C. The crystalline product is filtered and washed with methanol (50 ml) to yield N2-acetyl-7-(1,3-diacetoxy-2-propoxymethyl) guanine (54.1 g). [0032] Solvent is removed completely from the filtrate and methanol (100 ml) and toluene (800 ml) were added to the residue and the mixture is heated to 60 C. and then cooled to 5 C. and stirred for 30 minutes. The crystalline product is filtered, washed with a mixture of methanol and toluene (1:4), dried at 60-65 C. to afford N2-acetyl-9-(1,3-diacetoxy-2-propoxymethyl) guanine (114.0 g).
	In DMF (N,N-dimethyl-formamide); at 90 - 100℃; for 63h;	EXAMPLE-2 [0027] A mixture of diacetyl guanine (100 g, 0.425 mole), 2-acetoxymethoxy-1,3-diacetoxy propane (150 ml, 0.605 mole), p-toluene sulfonic acid monohydrate (2.0 g), N2-acetyl-7-(1,3-diacetoxy-2-propoxymethyl) guanine (70 g) in N,N-dimethylformamide (400 ml) is heated at 90 C. to 100 C. under continuous stirring for 63 hours. After completion of the reaction, the solvents are removed under vacuum from the reaction mixture, yielding a dark brown syrup. [0028] The syrup is dissolved by heating in methanol (400 ml). The solution is cooled to 0 C., stirred for 1 hour at 0 to 5 C. The crystalline product is filtered and washed with methanol (2×100 ml) to yield N2-acetyl-7-(1,3-diacetoxy-2-propoxymethyl) guanine (69.0 g). [0029] Solvent is removed completely from the filtrate and methanol (100 ml) and toluene (800 ml) are added to the residue and the mixture is heated to 60 C. and then cooled to 5 C. and stirred for 30 minutes. The crystalline product is filtered, washed with a mixture of methanol and toluene (1:4), dried at 60-65 C. to afford N2-acetyl-9-(1,3-diacetoxy-2-propoxymethyl) guan ine (107.0 g).

Reference： [1]Patent: US2004/102628,2004,A1 .Location in patent: Page 2
[2]Patent: US2004/102628,2004,A1 .Location in patent: Page 2
[3]Patent: US2004/102628,2004,A1 .Location in patent: Page 2

19
[ 86357-13-3 ]
[ 3056-33-5 ]
N₂-acetyl-7-(1,3-diacetoxy-2-propoxymethyl) guanine [ No CAS ]
[ 86357-14-4 ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of diacetyl guanine (25g, 0. 106MOLE), 2-acetoxymethoxy-1,3- diacetoxy propane (40. 0G, 0.161 mole), P-TOLUENE SULFONIC acid monohydrate (0.5g) in N, N-DIMETHYLFORMAMIDE (75ML) is heated at 95°C to 100°C under continuous stirring for 42 hours. After completion of the reaction, the solvents are removed under vacuum yielding a dark brown syrup. The syrup is dissolved by heating in methanol (60ML). The resulting solution is stirred at room temperature, cooled to 0°C, stirred for 30 min. at 0- 5°C. The crystallized material is filtered and washed with methanol (2 x 40ML) to yield N2-ACETYL-7- (1, 3-DIACETOXY-2-PROPOXYMETHYL) guanine (7.67g). The solvent from the filtrate is removed completely by distillation under reduced pressure to give an oily syrup. The oily syrup is dissolved in isopropyl alcohol and filtered through celite. The solvent is distilled off completely under vacuum. The residue is heated with a mixture of METHANOL (20ML) and toluene (150ML) at 60°C, stirred at room temperature and then at 0-5°C for 30 minutes. The product is filtered and washed with a mixture of methanol and toluene (1: 4) to YIELD N2-ACETYL-9- (1, 3-DIACETOXY-2-PROPOXYMETHYL) guanine (11. 0G).
		A mixture of diacetyl guanine (100g, 0. 425MOLE), 2-acetoxymethoxy-1,3- diacetoxy propane (150 ML, 0.605 mole), P-TOLUENE SULFONIC acid monohydrate (2. 0G), N2 _ ACETYL-7-(1, 3-DIACETOXY-2-PROPOXYMETHYL) guanine (70G) in N, N- DIMETHYLFORMAMIDE (400ML) IS heated at 90°C to 100°C under continuous stirring for 63 hours. After completion of the reaction, the solvents are removed under vacuum from the reaction mixture, yielding a dark brown syrup. The syrup is dissolved by heating in METHANOL (400M1). The solution is cooled to 0°C, stirred for 1 hour at 0 to 5°C. The crystalline product is filtered and washed with methanol (2 x 100ML) to YIELD N2-ACETYL-7- (1, 3-diacetoxy-2- propoxymethyl) guanine (69. 0G). Solvent is removed completely from the filtrate and METHANOL (100ML) and TOLUENE (800M1) are added to the residue and the mixture is heated to 60°C and then cooled to 5°C and stirred for 30 minutes. The crystalline product is filtered, washed with a mixture of methanol and toluene (1: 4), dried at 60-65°C to afford N2-ACETYL-9- (1, 3-DIACETOXY-2-PROPOXYMETHYL) guanine (107. 0G).

Reference： [1]Patent: WO2004/48380,2004,A1 .Location in patent: Page 6
[2]Patent: WO2004/48380,2004,A1 .Location in patent: Page 7

Yield	Reaction Conditions	Operation in experiment
37.5%		Example 6 Preparation of 2-Acetoxymethoxy-1,3-diacetoxypropane 8 Hydrogen chloride was bubbled into a mixture of 1,2-dichloro-2-propanol (200 g, 155 mol) and paraformaldehyde (93 g, 3.1 mol) in dry CH2 Cl2 (3600 ml). The mixture was cooled in an ice-bath for 4 hours with mechanical stirring. The mixture became nearly homogeneous, and was stirred for another 1.5 hours. The reaction solution was then dried over anhydrous MgSO4 overnight. The CH2 Cl2 solution was evaporated under reduced pressure to give 360 g of colorless liquid, which was mixed with potassium acetate (760 g, 7.75 mol) in dry DMF (2800 ml), stirred at room temperature for 19 hours, and then heated at 120-125 C. (oil bath) for 10 hours. After filtration to remove the salt, the filtrate was evaporated under reduced pressure to remove the solvent. The residue was dissolved in 2000 ml of ethyl acetate, washed with a saturated NaCl solution (500 ml) and washed four times with water (500 ml) and then dried over anhydrous MgSO4. The ethyl acetate solution was refluxed with charcoal for 30 min. and filtered on Celite pad. The filtrate was evaporated in vacuo to give a brown syrup (280 g). The brown syrup was passed through a short vacuum silica gel column to eliminate impurities using ether/petroleum ether (10-12%) to give a light-yellow liquid, which was distilled at 140-141/0.75 mm Hg to give a colorless liquid (144 g, 37.5%). 1 H NMR (DMSO-d6) delta 5.26 (s, 2H, OCH2 O), 4.04-4.15(m, 5H, CH(OCH2)2), 2.05 (s, 3H, AcN), 2.03 (s, 6H, AcO).
		B. Acetoxymethyl 1,3-Diacetoxy-2-propyl Ether A solution of 6.0 g (41 mmole) of 1,3-dioxolane-4-methyl acetate and 0.4 g of zinc chloride in a mixture of 12 ml of acetic anhydride and 1.4 ml of glacial acetic acid was stirred at ambient temperature under N2. An exotherm occurred, and after 1 hour TLC (2:1 hexane-ethyl acetate) indicated complete reaction. The solution was concentrated under high vacuum. The resulting liquid was dissolved in ether and washed thoroughly with saturated NaHCO3 solution, then with H2 O. The ether layer was dried over MgSO4, filtered, and concentrated to give 8.68 g of residual oil consisting of a mixture of the compound of formula VI (major) and the compound of formula V (minor). This material was combined with 3.50 g from a similar batch. The total of 12.18 g of crude product was purified by preparative HPLC on silica gel in 7:3 hexane-ethyl acetate with recycling. The fractions were checked for purity by analytical HPLC. Fractions of satifactory purity were combined and concentrated to give 5.84 g of the compound of structure VI (?90% pure).

21
diacetylguanine [ No CAS ]
[ 86357-13-3 ]
[ 86357-17-7 ]
[ 86357-14-4 ]

Yield	Reaction Conditions	Operation in experiment
46.7%	With phosphoric acid; In chloroform; N,N-dimethyl-formamide;	Example 7 Preparation of 9-[2-Acetoxy-1-(acetoxymethyl)ethoxy]methyl}-2-acetamidopurine-6-one (9) and 7-[2-acetoxy-1-(acetoxymethyl)ethoxy]methyl}-2-acetaminopurine-6-one (10) A mixture of diacetylguanine (10.575 g, 45 mmol), 2-acetoxymethoxy-1,3-diacetoxypropane (22.32 g, 90 mmol) and phosphoric acid (0.3 ml) in DMF (45 ml) was heated for three hours at 120° (oil bath 135°) with stirring. The suspension gradually became homogeneous. When TLC indicated the reaction was complete, the reaction solution was evaporated in vacuo to remove solvents yielding a dark-brown syrup. The syrup was dissolved in small amount of CHCl3 and applied to a column (silica gel 60, phi4*27 cm), eluted with CH3 OH:CHCl3 (0-3percent) to give 9 (8.0 g, 46.7percent) and 10 (5.1 g, 29.8percent). Compound 9: mp 165°-7° (ethyl acetate); Rf 0.49 (CH3 OH--CHCl3 =1:9); UV (CH3 OH) lambdamax 254.5, 278.0 (sh); 1 H NMR (DMSO-d6) delta 12.07, 11.78 (NH, s, 2H, D2 O exchangeable), 8.14 (s, H, 8-H), 5.53 (s, 2H, OCH2 N), 4.11-3.94 (m, 5H, (OCH2 CH)2 CH), 2.18 (s, 3H, AcN), 1.88 (s, 6H, AcO). Compound 10: mp 176°-178°; Rf 0.61 (CH3 OH:CHCl3 =1:9); UV (CH3 OH) lambdamax 261.5 nm; 1 H NMR (DMSO-d6) delta 12.18, 11.63 (s, 2H, NH, D2 O exchangeable), 8.38 (s, 1H, 8-H), 5.73 (s, 2H, OCH2 N), 4.14-3.92 (m, 5H, (OCH2 CH)2 CH), 2.17 (s, 3H, AcN), 1.88 (s, 6H, AcO).

Reference： [1]Patent: US5583225,1996,A

22
[ 86357-13-3 ]
[ 86357-16-6 ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; toluene;	A. Chloromethyl 1,3-Diacetoxy-2-propyl Ether A solution of 2.33 g (9.4 mmoles) of acetoxymethyl 1,3-diacetoxy-2-propyl ether in 22 ml of sieve-dried methylene chloride was stirred at room temperature while a slow stream of anhydrous hydrogen chloride was passed through the solution. Anhydrous conditions were maintained throughout the reaction. After two hours the reaction was judged to be complete by nuclear magnetic resonance spectroscopy. The reaction mixture was purged with nitrogen and concentrated in vacuo. The residue was taken up in a small volume of toluene and concentrated in vacuo. This was repeated twice and then the residue was pumped in vacuo to remove residual solvent. The yield of chloromethyl 1,3-diacetoxy-2-propyl ether is 1.92 g (91%).
	In hydrogenchloride; dichloromethane; toluene;	EXAMPLE 5 Chloromethyl 1,3-Diacetoxy-2-propyl Ether A solution of 4.34 g (17.5 mmole) of acetoxymethyl 1,3-diacetoxy-2-propyl ether in 45 ml of methylene chloride was stirred at room temperature as a gentle stream of HCl was passed through it. After 2 hours the HCl stream was removed. The flask was stoppered and allowed to stir overnight at room temperature. Then the flask was placed in a water bath at 25-30, and the solution was purged with a stream of N2 to remove most of the excess HCl. The remaining solution was concentrated by rotary evaporation. In order to remove traces of HCl, the residual oil was taken up in toluene and concentrated under high vacuum at room temperature. This process was repeated three more times. After vacuum drying at room temperature, the yield of colorless residual oil was 3.83 g (97%). The NMR spectrum indicated complete conversion to product.

Reference： [1]Patent: US4897479,1990,A
[2]Patent: US4816447,1989,A

23
[ 527-73-1 ]
[ 86357-13-3 ]
[ 123066-80-8 ]

Yield	Reaction Conditions	Operation in experiment
88.6%	With p-toluenesulfonic acid monohydrate; In ethyl acetate;	EXAMPLE 1 1-[2-acetoxy-1-(acetoxymethyl)ethoxy]methyl-2-nitroimidazol: compound (1) 5.6 g of 2-nitroimidazol, 12.4 g of 1,3-diacetoxy-2-acetoxymethoxypropane and 0.5 g of p-toluenesulfonic acid monohydrate were placed in a flask connected with a trap for reducing pressure by an aspirator. The flask was heated by oil bath of 130-140 C. under reduced pressure while stirred. Acetic acid was distilled out as the reaction proceeded. In about 15 minutes, the reaction was completed. After cooling down to room temperature, the content was added with about 300 ml ethyl acetate and subjected to extraction. The extract was washed with saturated aqueous sodium hydrogen carbonate, and with water in this order. Then it was dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by separable high performance liquid chromatography through silica gel columns using a mixture solvent (ethyl acetate - benzene) as an elude to obtain 13.3 g of the title compound as a viscous oil material (yield: 88.6%). MS(m/e): 301(M+), IR(cm-1): 1740 (CO), 1535 (NO2), 1490 (NO2), NMR(delta, CDCl3): 2.0 (s, 6H, CH3 CO*2),

Reference： [1]Patent: US4945102,1990,A

24
mononitroimidazole [ No CAS ]
[ 86357-13-3 ]
[ 7664-41-7 ]
[ 999-97-3 ]
[ 120398-89-2 ]

Yield	Reaction Conditions	Operation in experiment
		2-Nitroimidazole was subjected to trimethylsilylation by use of hexamethyldisilazane in acetonitrile, and the resultant compound and 2-acetoxymethoxy-1,3-diacetoxypropane were subjected to condensation by use of stannic chloride serving as a catalyst. The resultant product was deprotected by use of methanolic ammonia, to thereby obtain 1-[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl-2-nitroimidazole. The thus-obtained 1-[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl-2-nitroimidazole (0.5 g) was refluxed for two hours together with dibutyl tin oxide (0.6 g) in anhydrous toluene in the presence of molecular sieves having a pore size of 4 . The solvent was removed under reduced pressure, and anhydrous methylene chloride (16 mL) and anhydrous tetrahydrofuran (4 mL) were added to the residue. The resultant mixture was cooled to 0 C., and acetyl chloride (171 mg) was added to the mixture, and then the mixture was stirred for 30 minutes. To the resultant reaction mixture, a sodium phosphate buffer having a pH of 7.1 (10 mL) was added, and the resultant mixture was subjected to filtration. The resultant residue was subjected to extraction with chloroform (10 mL×3), and the thus-obtained extract was mixed with the filtrate, and the mixture was separated, thereby obtaining an organic layer. The organic layer was dried over sodium sulfate, and then fractionated and purified through silica gel chromatography, to thereby yield the title compound, 1-[1-acetoxymethyl-2-(hydroxy)ethoxy]methyl-2-nitroimidazole (265 mg).

Reference： [1]Patent: US6743925,2004,B1 .Location in patent: Page column 5; 6

25
[ 16206-25-0 ]
[ 86357-13-3 ]
C₁₂H₁₄N₄O₉ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 241 - 244

26
[ 86357-13-3 ]
[ 3056-33-5 ]
[ 86357-14-4 ]

Yield	Reaction Conditions	Operation in experiment
85.3%	With boron trifluoride diethyl etherate; In N,N-dimethyl-formamide; at 100℃; for 10h;Microwave irradiation;	In the first step, 20.0-diacetylguanine 50.0 g (0.21 mol, 1.0 eq), 1,3-diacetoxy-2-(acetoxymethoxy)propane 104.2 g (0.42 mol, 2.0 eq ),3.0 g (0.021 mol, 0.1 eq) of boron trifluoride etherate and 200 g of N,N-dimethylformamide were placed in a microwave reactor, and the mixture was heated to 100 ° C for 10 hours.The solvent was distilled off under reduced pressure, and the mixture was cooled to room temperature. 450 g of ethyl acetate was added and refluxed for 1 hour, and the temperature was lowered to 0 to 5 ° C for 1 hour.After suction filtration and drying, the triacetyl ganciclovir compound (2) 68.3 g, the yield was 85.3percent,The purity was 95.6percent, and the compound (3) was 3.1percent.

Reference： [1]Patent: CN108467396,2018,A .Location in patent: Paragraph 0030; 0031; 0036; 0037; 0040; 0041; 0044; 0045

27
C₁₅H₃₃N₅O₂Si₃ [ No CAS ]
[ 86357-13-3 ]
2-((5-amino-2,4-dioxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methoxy)propane-1,3-diyl diacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With trimethylsilyl trifluoromethanesulfonate; In 1,2-dichloro-ethane; acetonitrile; at 0 - 75℃; for 4h;	0.5 g (2.10 mmol) of compound F was added to compound E (5.6 mmol)a mixed solution of anhydrous acetonitrile (60 ml) and anhydrous 1,2-dichloroethane (60 ml),Add 0.5 ml (2.9 mmol) of catalyst TMSOTf at 0 C.After reacting at 75 C for 4 h, the progress of the reaction was monitored by thin layer chromatography.The reaction was stopped by adding 150 ml of a saturated aqueous solution of NaHCO3;The organic phase (120 ml × 3) was extracted by adding dichloromethane, and the organic phases were combined.It was dried over anhydrous magnesium sulfate and finally steamed under reduced pressure.The product after rotary evaporation is separated by column chromatography(silica gel column 4×8 cm, eluent is DCM: CH3OH=100:2);After vacuum drying, 460 mg of white powder compound 1 was obtained in a yield of 70%.

Reference： [1]Patent: CN109942580,2019,A .Location in patent: Paragraph 0047; 0054; 0055; 0058

28
C₁₅H₃₃N₅O₂Si₃ [ No CAS ]
[ 86357-13-3 ]
2-((4-amino-5,7-dioxo-6,7-dihydropyrimido[4,5-d]pyrimidin-1(5H)-yl)methoxy)propane-1,3-diyl diacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	With trimethylsilyl trifluoromethanesulfonate; In 1,2-dichloro-ethane; acetonitrile; at 0 - 20℃; for 6h;	0.5 g (2.10 mmol) of compound F was added to compound E (5.6 mmol) in anhydrous acetonitrileIn a mixed solution of (60 ml) and anhydrous 1,2-dichloroethane (60 ml),Add 0.5 ml (2.9 mmol) of catalyst TMSOTf at 0 C.Reacted at room temperature for 6 h,The progress of the reaction was monitored using thin layer chromatography, after the reaction was completed,The reaction was stopped by adding 150 ml of a saturated aqueous solution of NaHCO3;The organic phase (120 ml × 3) was extracted by adding dichloromethane, and the organic phases were combined.It was dried over anhydrous magnesium sulfate and finally steamed under reduced pressure.The product after rotary evaporation is separated by column chromatography(silica gel column 4×8 cm, eluent is DCM: CH3OH=100:4);After vacuum drying470mg white powder compound 3,The yield was 71%.

Reference： [1]Patent: CN109942580,2019,A .Location in patent: Paragraph 0047; 0054; 0055; 0059

29
C₁₅H₂₉N₅O₂Si₃ [ No CAS ]
[ 86357-13-3 ]
2-((5-amino-2,4-dioxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methoxy)propane-1,3-diyl diacetate [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 9601 - 9610
Angew. Chem.,2019,vol. 131,p. 9703 - 9712,10

30
C₁₅H₂₉N₅O₂Si₃ [ No CAS ]
[ 86357-13-3 ]
2-((4-amino-5,7-dioxo-6,7-dihydropyrimido[4,5-d]pyrimidin-1(5H)-yl)methoxy)propane-1,3-diyl diacetate [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 9601 - 9610
Angew. Chem.,2019,vol. 131,p. 9703 - 9712,10

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Code	Phrase
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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. 86357-13-3 ] {[proInfo.proName]}

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[ 86357-13-3 ] Synthesis Path-Upstream 1~10

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