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

C17H17N5O7S — CID 135796589

IUPAC9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@]1(SCc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17N5O7S/c23-5-11-13(24)14(25)17(29-11,21-8-20-12-15(21)18-7-19-16(12)26)30-6-9-3-1-2-4-10(9)22(27)28/h1-4,7-8,11,13-14,23-25H,5-6H2,(H,18,19,26)/t11-,13-,14-,17+/m1/s1
InChIKeyNVQXRTPYOZKYMZ-GDLHICMESA-N
MW435.42 g/mol
LogP-0.32
Rot. Bonds6

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

9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 135796589) has the molecular formula C17H17N5O7S and a molecular weight of 435.42 g/mol. Its IUPAC name is 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID135796589
Molecular FormulaC17H17N5O7S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@]1(SCc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17N5O7S/c23-5-11-13(24)14(25)17(29-11,21-8-20-12-15(21)18-7-19-16(12)26)30-6-9-3-1-2-4-10(9)22(27)28/h1-4,7-8,11,13-14,23-25H,5-6H2,(H,18,19,26)/t11-,13-,14-,17+/m1/s1
InChIKeyNVQXRTPYOZKYMZ-GDLHICMESA-N
XLogP-0.32
TPSA176.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

GP-1-668
CID 9847671
Guanosine 5'-triphosphate P3-[1-(2-nitrophenyl)ethyl ester]
CID 135509080
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)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one
CID 21117123
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
[(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135976315
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-methylanilino)-1H-purin-6-one
CID 135976343
9-[(3R,4S,5S)-3,4-dihydroxy-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolan-2-yl]-1H-purin-6-one
CID 135976441
[(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 135976450
[(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135976451

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one (CID 135796589) is 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@]1(SCc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is NVQXRTPYOZKYMZ-GDLHICMESA-N. The full InChI is InChI=1S/C17H17N5O7S/c23-5-11-13(24)14(25)17(29-11,21-8-20-12-15(21)18-7-19-16(12)26)30-6-9-3-1-2-4-10(9)22(27)28/h1-4,7-8,11,13-14,23-25H,5-6H2,(H,18,19,26)/t11-,13-,14-,17+/m1/s1.
What are the key properties of 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one?
9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 435.42 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135796589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).