3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile

C24H27ClN9O7PS — CID 155061282

IUPAC3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile
SMILESN#CCCOP(=S)(OC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]1CO)O[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO
InChIInChI=1S/C24H27ClN9O7PS/c25-21-19-22(28-9-27-21)33(11-31-19)15-4-13(14(15)6-35)8-39-42(43,38-3-1-2-26)41-16-5-18(40-17(16)7-36)34-12-32-20-23(34)29-10-30-24(20)37/h9-18,35-36H,1,3-8H2,(H,29,30,37)/t13-,14-,15-,16+,17-,18-,42?/m1/s1
InChIKeyAGCRMFYSIVNXHU-LNXTUYFNSA-N
MW652.03 g/mol
LogP1.62
Rot. Bonds12

About 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile

3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile (PubChem CID 155061282) has the molecular formula C24H27ClN9O7PS and a molecular weight of 652.03 g/mol. Its IUPAC name is 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile
PubChem CID155061282
Molecular FormulaC24H27ClN9O7PS
Molecular Weight652.03 g/mol
Exact Mass651.12
IUPAC Name3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile
SMILESN#CCCOP(=S)(OC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]1CO)O[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO
InChIInChI=1S/C24H27ClN9O7PS/c25-21-19-22(28-9-27-21)33(11-31-19)15-4-13(14(15)6-35)8-39-42(43,38-3-1-2-26)41-16-5-18(40-17(16)7-36)34-12-32-20-23(34)29-10-30-24(20)37/h9-18,35-36H,1,3-8H2,(H,29,30,37)/t13-,14-,15-,16+,17-,18-,42?/m1/s1
InChIKeyAGCRMFYSIVNXHU-LNXTUYFNSA-N
XLogP1.62
TPSA208.34 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.03
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,4R,5R)-4-[2-cyanoethoxy-[[(2S,4S,5R)-4-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 162704106
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167763
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(hydroxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167768
methyl 1-[(2R,3R,4R,5R)-4-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(cyanomethoxy)phosphinothioyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]benzotriazole-4-carboxylate
CID 167196614
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[2-cyanoethoxy-[(2R,5R)-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl] benzoate
CID 145444381
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162130379
[(1R,2R,3S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl phosphate
CID 167078581
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[(2R,4R,5S)-4-ethanimidoyl-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135497016
3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one
CID 153461756
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile?
The IUPAC name of 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile (CID 155061282) is 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile?
The canonical SMILES for 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile is N#CCCOP(=S)(OC[C@H]1C[C@@H](n2cnc3c(Cl)ncnc32)[C@@H]1CO)O[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO.
What is the InChIKey of 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile?
The InChIKey is AGCRMFYSIVNXHU-LNXTUYFNSA-N. The full InChI is InChI=1S/C24H27ClN9O7PS/c25-21-19-22(28-9-27-21)33(11-31-19)15-4-13(14(15)6-35)8-39-42(43,38-3-1-2-26)41-16-5-18(40-17(16)7-36)34-12-32-20-23(34)29-10-30-24(20)37/h9-18,35-36H,1,3-8H2,(H,29,30,37)/t13-,14-,15-,16+,17-,18-,42?/m1/s1.
What are the key properties of 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile?
3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile has a molecular weight of 652.03 g/mol, XLogP of 1.62, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R,3R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxypropanenitrile is sourced from PubChem (CID 155061282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).