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

C17H18N5O10PS — CID 135976450

IUPAC[(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18N5O10PS/c23-12-10(5-31-33(28,29)30)32-16(13(12)24)21-7-18-11-14(21)19-17(20-15(11)25)34-6-8-1-3-9(4-2-8)22(26)27/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,19,20,25)(H2,28,29,30)/t10-,12-,13-,16?/m0/s1
InChIKeyALYKWGHZOWMCJZ-MSOSYJBYSA-N
MW515.40 g/mol
LogP0.05
Rot. Bonds8

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

[(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135976450) has the molecular formula C17H18N5O10PS and a molecular weight of 515.40 g/mol. Its IUPAC name is [(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135976450
Molecular FormulaC17H18N5O10PS
Molecular Weight515.40 g/mol
Exact Mass515.05
IUPAC Name[(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H18N5O10PS/c23-12-10(5-31-33(28,29)30)32-16(13(12)24)21-7-18-11-14(21)19-17(20-15(11)25)34-6-8-1-3-9(4-2-8)22(26)27/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,19,20,25)(H2,28,29,30)/t10-,12-,13-,16?/m0/s1
InChIKeyALYKWGHZOWMCJZ-MSOSYJBYSA-N
XLogP0.05
TPSA223.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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
PET-cGMP
CID 11857870
[[(2R,3S,4R,5R)-5-[6-amino-2-[2-(4-nitrophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 10604794
[[(2R,3S,4R)-5-[6-amino-2-[2-(4-nitrophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46876081
GP-1-668
CID 9847671
Guanosine 5'-(tetrahydrogen triphosphate), N-(4-butylphenyl)-2'-deoxy-
CID 135625239
Guanosine 5'-triphosphate P3-[1-(2-nitrophenyl)ethyl ester]
CID 135509080
Nitrobenzylmercaptopurine Ribonucleoside
CID 135796589
[(2R,3S,4R)-5-[6-amino-2-[2-(4-nitrophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876119
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ALYKWGHZOWMCJZ-MSOSYJBYSA-N. The full InChI is InChI=1S/C17H18N5O10PS/c23-12-10(5-31-33(28,29)30)32-16(13(12)24)21-7-18-11-14(21)19-17(20-15(11)25)34-6-8-1-3-9(4-2-8)22(26)27/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,19,20,25)(H2,28,29,30)/t10-,12-,13-,16?/m0/s1.
What are the key properties of [(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 515.40 g/mol, XLogP of 0.05, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-3,4-dihydroxy-5-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135976450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).