9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one

C17H17N5O6S — CID 135976441

IUPAC9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2C1O[C@H](CSCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17N5O6S/c23-13-11(6-29-5-9-1-3-10(4-2-9)22(26)27)28-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)25/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,18,19,25)/t11-,13-,14-,17?/m1/s1
InChIKeySUFGOXZGWHBELN-IKYDMHQPSA-N
MW419.42 g/mol
LogP0.58
Rot. Bonds6

About 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one

9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 135976441) has the molecular formula C17H17N5O6S and a molecular weight of 419.42 g/mol. Its IUPAC name is 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID135976441
Molecular FormulaC17H17N5O6S
Molecular Weight419.42 g/mol
Exact Mass419.09
IUPAC Name9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2C1O[C@H](CSCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17N5O6S/c23-13-11(6-29-5-9-1-3-10(4-2-9)22(26)27)28-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)25/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,18,19,25)/t11-,13-,14-,17?/m1/s1
InChIKeySUFGOXZGWHBELN-IKYDMHQPSA-N
XLogP0.58
TPSA156.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Guanosine, N-(4-butylphenyl)-2'-deoxy-
CID 135537671
GP-1-668
CID 9847671
Nitrobenzylmercaptopurine Ribonucleoside
CID 135796589
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952
2-amino-9-[(2R,3R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136026602
2-amino-9-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136026591
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one
CID 21117123
3-(2-hydroxyethoxymethyl)-6-(4-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one
CID 490460
(3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 46876390
8-(benzylamino)-9-(L-ribofuranosyl)-1,9-dihydro-6H-purin-6-one
CID 135623693
[(2R,3S,4R)-3,4-dihydroxy-5-[8-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 135976304
[(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 135976312

Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one (CID 135976441) is 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2C1O[C@H](CSCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is SUFGOXZGWHBELN-IKYDMHQPSA-N. The full InChI is InChI=1S/C17H17N5O6S/c23-13-11(6-29-5-9-1-3-10(4-2-9)22(26)27)28-17(14(13)24)21-8-20-12-15(21)18-7-19-16(12)25/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,18,19,25)/t11-,13-,14-,17?/m1/s1.
What are the key properties of 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one?
9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 419.42 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135976441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).