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

C21H27N4O8PS — CID 135976317

IUPAC[(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)(C)c1ccc(CSc2nc3c(=O)[nH]cnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H27N4O8PS/c1-21(2,3)12-6-4-11(5-7-12)9-35-20-24-14-17(22-10-23-18(14)28)25(20)19-16(27)15(26)13(33-19)8-32-34(29,30)31/h4-7,10,13,15-16,19,26-27H,8-9H2,1-3H3,(H,22,23,28)(H2,29,30,31)/t13-,15-,16-,19?/m1/s1
InChIKeyNHSJZPGNROMXPB-XAUNWSGPSA-N
MW526.51 g/mol
LogP1.44
Rot. Bonds7

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

[(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135976317) has the molecular formula C21H27N4O8PS and a molecular weight of 526.51 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135976317
Molecular FormulaC21H27N4O8PS
Molecular Weight526.51 g/mol
Exact Mass526.13
IUPAC Name[(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)(C)c1ccc(CSc2nc3c(=O)[nH]cnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H27N4O8PS/c1-21(2,3)12-6-4-11(5-7-12)9-35-20-24-14-17(22-10-23-18(14)28)25(20)19-16(27)15(26)13(33-19)8-32-34(29,30)31/h4-7,10,13,15-16,19,26-27H,8-9H2,1-3H3,(H,22,23,28)(H2,29,30,31)/t13-,15-,16-,19?/m1/s1
InChIKeyNHSJZPGNROMXPB-XAUNWSGPSA-N
XLogP1.44
TPSA180.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 51.44
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-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135976317) is [(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-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-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CC(C)(C)c1ccc(CSc2nc3c(=O)[nH]cnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is NHSJZPGNROMXPB-XAUNWSGPSA-N. The full InChI is InChI=1S/C21H27N4O8PS/c1-21(2,3)12-6-4-11(5-7-12)9-35-20-24-14-17(22-10-23-18(14)28)25(20)19-16(27)15(26)13(33-19)8-32-34(29,30)31/h4-7,10,13,15-16,19,26-27H,8-9H2,1-3H3,(H,22,23,28)(H2,29,30,31)/t13-,15-,16-,19?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-[8-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 526.51 g/mol, XLogP of 1.44, 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-[(4-tert-butylphenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135976317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).