[(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C18H20N5O10PS — CID 135976312

IUPAC[(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N5O10PS/c24-13-11(7-32-34(29,30)31)33-17(14(13)25)22-15-12(16(26)20-8-19-15)21-18(22)35-6-5-9-1-3-10(4-2-9)23(27)28/h1-4,8,11,13-14,17,24-25H,5-7H2,(H,19,20,26)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1
InChIKeyVOIVZFDLEBKNRQ-IKYDMHQPSA-N
MW529.42 g/mol
LogP0.09
Rot. Bonds9

About [(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135976312) has the molecular formula C18H20N5O10PS and a molecular weight of 529.42 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135976312
Molecular FormulaC18H20N5O10PS
Molecular Weight529.42 g/mol
Exact Mass529.07
IUPAC Name[(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N5O10PS/c24-13-11(7-32-34(29,30)31)33-17(14(13)25)22-15-12(16(26)20-8-19-15)21-18(22)35-6-5-9-1-3-10(4-2-9)23(27)28/h1-4,8,11,13-14,17,24-25H,5-7H2,(H,19,20,26)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1
InChIKeyVOIVZFDLEBKNRQ-IKYDMHQPSA-N
XLogP0.09
TPSA223.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 50.09
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]cnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is VOIVZFDLEBKNRQ-IKYDMHQPSA-N. The full InChI is InChI=1S/C18H20N5O10PS/c24-13-11(7-32-34(29,30)31)33-17(14(13)25)22-15-12(16(26)20-8-19-15)21-18(22)35-6-5-9-1-3-10(4-2-9)23(27)28/h1-4,8,11,13-14,17,24-25H,5-7H2,(H,19,20,26)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 529.42 g/mol, XLogP of 0.09, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-dihydroxy-5-[8-[2-(4-nitrophenyl)ethylsulfanyl]-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135976312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).