[(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H19N4O8PS — CID 135976315

IUPAC[(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(SCc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N4O8PS/c22-12-10(6-28-30(25,26)27)29-16(13(12)23)21-14-11(15(24)19-8-18-14)20-17(21)31-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-23H,6-7H2,(H,18,19,24)(H2,25,26,27)/t10-,12-,13-,16?/m1/s1
InChIKeyJUSWVPKXCFKXRW-AARXTDBFSA-N
MW470.40 g/mol
LogP0.14
Rot. Bonds7

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

[(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135976315) has the molecular formula C17H19N4O8PS and a molecular weight of 470.40 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135976315
Molecular FormulaC17H19N4O8PS
Molecular Weight470.40 g/mol
Exact Mass470.07
IUPAC Name[(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(SCc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N4O8PS/c22-12-10(6-28-30(25,26)27)29-16(13(12)23)21-14-11(15(24)19-8-18-14)20-17(21)31-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-23H,6-7H2,(H,18,19,24)(H2,25,26,27)/t10-,12-,13-,16?/m1/s1
InChIKeyJUSWVPKXCFKXRW-AARXTDBFSA-N
XLogP0.14
TPSA180.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135976315) is [(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]cnc2c1nc(SCc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is JUSWVPKXCFKXRW-AARXTDBFSA-N. The full InChI is InChI=1S/C17H19N4O8PS/c22-12-10(6-28-30(25,26)27)29-16(13(12)23)21-14-11(15(24)19-8-18-14)20-17(21)31-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-23H,6-7H2,(H,18,19,24)(H2,25,26,27)/t10-,12-,13-,16?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 470.40 g/mol, XLogP of 0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(8-benzylsulfanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135976315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).