[(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H17N6O12PS — CID 135976451

IUPAC[(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c1ncn2C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17N6O12PS/c24-12-10(4-34-36(31,32)33)35-16(13(12)25)21-6-18-11-14(21)19-17(20-15(11)26)37-5-7-1-8(22(27)28)3-9(2-7)23(29)30/h1-3,6,10,12-13,16,24-25H,4-5H2,(H,19,20,26)(H2,31,32,33)/t10-,12-,13-,16?/m0/s1
InChIKeyWJJMEFLJFLSIIC-MSOSYJBYSA-N
MW560.39 g/mol
LogP-0.04
Rot. Bonds9

About [(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135976451) has the molecular formula C17H17N6O12PS and a molecular weight of 560.39 g/mol. Its IUPAC name is [(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135976451
Molecular FormulaC17H17N6O12PS
Molecular Weight560.39 g/mol
Exact Mass560.04
IUPAC Name[(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c1ncn2C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17N6O12PS/c24-12-10(4-34-36(31,32)33)35-16(13(12)25)21-6-18-11-14(21)19-17(20-15(11)26)37-5-7-1-8(22(27)28)3-9(2-7)23(29)30/h1-3,6,10,12-13,16,24-25H,4-5H2,(H,19,20,26)(H2,31,32,33)/t10-,12-,13-,16?/m0/s1
InChIKeyWJJMEFLJFLSIIC-MSOSYJBYSA-N
XLogP-0.04
TPSA266.30 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Guanosine, 2'-C-methyl-, 5'-(2-((3-hydroxy-2,2-dimethyl-1-oxopropyl)thio)ethyl N-(phenylmethyl)phosphoramidate)
CID 135565589
7-Benzyl Guanine Monophosphate
CID 135566346
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
GP-1-668
CID 9847671
Guanosine 5'-triphosphate P3-[1-(2-nitrophenyl)ethyl ester]
CID 135509080
Nitrobenzylmercaptopurine Ribonucleoside
CID 135796589
[(2R,3S,4R,5R)-5-[2-(benzylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136229705
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(2-nitrophenyl)methylsulfanyl]purin-6-one
CID 21117123
[(2R,3S,4R)-5-[6-amino-8-[(3,5-dinitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46873852
[(2R,3S,4R)-5-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875022
(4aR,6R,7R,7aS)-6-[6-amino-8-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 90662988
[(2R,3S,4R)-5-[8-[(4-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135976302

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c1ncn2C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is WJJMEFLJFLSIIC-MSOSYJBYSA-N. The full InChI is InChI=1S/C17H17N6O12PS/c24-12-10(4-34-36(31,32)33)35-16(13(12)25)21-6-18-11-14(21)19-17(20-15(11)26)37-5-7-1-8(22(27)28)3-9(2-7)23(29)30/h1-3,6,10,12-13,16,24-25H,4-5H2,(H,19,20,26)(H2,31,32,33)/t10-,12-,13-,16?/m0/s1.
What are the key properties of [(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 560.39 g/mol, XLogP of -0.04, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-5-[2-[(3,5-dinitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135976451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).