[ CAS No. 1818-71-9 ] {[proInfo.proName]}

Name: 1818-71-9|(2R,3R,4S,5R)-2-(6-Amino-2-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol|95%
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SKU: A508462
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Quality Control of [ 1818-71-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1818-71-9 ]

SDS Specification

Alternatived Products of [ 1818-71-9 ]

Product Details of [ 1818-71-9 ]

CAS No. :	1818-71-9	MDL No. :	MFCD04971989
Formula :	C₁₀H₁₃N₅O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIKUYHXYGGJMLM-UUOKFMHZSA-N
M.W :	283.24	Pubchem ID :	65085
Synonyms :	Isoguanosine;2-Hydroxyadenosine;NSC 12161;Isoguanine riboside	Chemical Name :	(2R,3R,4S,5R)-2-(6-Amino-2-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Calculated chemistry of [ 1818-71-9 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	64.7
TPSA :	159.77 Å²

Pharmacokinetics

GI absorption :	Low
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) :	-8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	-1.35
Log Po/w (WLOGP) :	-2.59
Log Po/w (MLOGP) :	-2.82
Log Po/w (SILICOS-IT) :	-2.84
Consensus Log Po/w :	-1.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	32.0 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	8.84 mg/ml ; 0.0312 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.99
Solubility :	2760.0 mg/ml ; 9.75 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.01

Safety of [ 1818-71-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1818-71-9 ]

* 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 [ 1818-71-9 ]
Downstream synthetic route of [ 1818-71-9 ]

[ 1818-71-9 ] Synthesis Path-Upstream 1~19

1
[ 135041-24-6 ]
[ 1818-71-9 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 4, p. 771 - 774
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 4, p. 771 - 774

2
[ 17651-21-7 ]
[ 1818-71-9 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 4, p. 771 - 774

3
[ 2096-10-8 ]
[ 146-78-1 ]
[ 1818-71-9 ]

Reference： [1] Nucleosides and Nucleotides, 1994, vol. 13, # 1-3, p. 673 - 678

4
[ 2096-10-8 ]
[ 1818-71-9 ]

Reference： [1] Journal of the American Chemical Society, 1951, vol. 73, p. 3174
[2] PLoS ONE, 2018, vol. 13, # 5,

5
[ 16321-99-6 ]
[ 1818-71-9 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 3, p. 406 - 408
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 4, p. 771 - 774
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 4, p. 771 - 774

6
[ 35109-88-7 ]
[ 1818-71-9 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 3, p. 406 - 408

7
[ 3373-53-3 ]
[ 1818-71-9 ]

Reference： [1] Journal of Organic Chemistry, 2007, vol. 72, # 1, p. 173 - 179

8
[ 5987-76-8 ]
[ 1818-71-9 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 3, p. 406 - 408

9
[ 118-00-3 ]
[ 1818-71-9 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 3, p. 406 - 408

10
[ 6979-94-8 ]
[ 1818-71-9 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 3, p. 406 - 408

11
[ 2627-69-2 ]
[ 1818-71-9 ]

Reference： [1] Journal of Organic Chemistry, 1991, vol. 56, # 13, p. 4213 - 4218

12
[ 86187-42-0 ]
[ 1818-71-9 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983, vol. 22, # 1, p. 48 - 50

13
[ 58-61-7 ]
[ 1818-71-9 ]

Reference： [1] Analytical Chemistry, 2007, vol. 79, # 2, p. 744 - 750

14
[ 135041-23-5 ]
[ 1818-71-9 ]

15
[ 61444-45-9 ]
[ 1818-71-9 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 1, p. 15 - 18

16
[ 161923-50-8 ]
[ 1818-71-9 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 1, p. 15 - 18

17
[ 160457-26-1 ]
[ 1818-71-9 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 4, p. 771 - 774

18
[ 135041-25-7 ]
[ 1818-71-9 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 4, p. 771 - 774

19
[ 86187-41-9 ]
[ 1818-71-9 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983, vol. 22, # 1, p. 48 - 50

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P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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Yield	Reaction Conditions	Operation in experiment
91.4%	With acetic acid; sodium nitrite In water at 50℃; for 0.0833333h;
90%	With acetic acid; sodium nitrite In water at 50℃; for 0.0833333h;

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H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
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H223	Flammable aerosol
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H230	May react explosively even in the absence of air
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H242	Heating may cause a fire
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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1818-71-9 ] {[proInfo.proName]}

Quality Control of [ 1818-71-9 ]

Related Doc. of [ 1818-71-9 ]

Product Details of [ 1818-71-9 ]

Calculated chemistry of [ 1818-71-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1818-71-9 ]

Application In Synthesis of [ 1818-71-9 ]

[ 1818-71-9 ] Synthesis Path-Upstream 1~19

[ 1818-71-9 ] Synthesis Path-Downstream 1~57

Precautionary Statements-General

Prevention

Response

Storage

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