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

C18H18N5O8PS — CID 135976302

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

[(2R,3S,4R)-5-[8-[(4-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135976302) has the molecular formula C18H18N5O8PS and a molecular weight of 495.41 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[8-[(4-cyanophenyl)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-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 135976302
• Molecular Formula: C18H18N5O8PS
• Molecular Weight: 495.41 g/mol
• Exact Mass: 495.06
• IUPAC Name: [(2R,3S,4R)-5-[8-[(4-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: N#Cc1ccc(CSc2nc3c(=O)[nH]cnc3n2C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C18H18N5O8PS/c19-5-9-1-3-10(4-2-9)7-33-18-22-12-15(20-8-21-16(12)26)23(18)17-14(25)13(24)11(31-17)6-30-32(27,28)29/h1-4,8,11,13-14,17,24-25H,6-7H2,(H,20,21,26)(H2,27,28,29)/t11-,13-,14-,17?/m1/s1
• InChIKey: FIZGZEAJLKVWBV-IKYDMHQPSA-N
• XLogP: 0.01
• TPSA: 203.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-[8-[(4-cyanophenyl)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-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135976302) is [(2R,3S,4R)-5-[8-[(4-cyanophenyl)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-cyanophenyl)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-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is N#Cc1ccc(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-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is FIZGZEAJLKVWBV-IKYDMHQPSA-N. The full InChI is InChI=1S/C18H18N5O8PS/c19-5-9-1-3-10(4-2-9)7-33-18-22-12-15(20-8-21-16(12)26)23(18)17-14(25)13(24)11(31-17)6-30-32(27,28)29/h1-4,8,11,13-14,17,24-25H,6-7H2,(H,20,21,26)(H2,27,28,29)/t11-,13-,14-,17?/m1/s1.

What are the key properties of [(2R,3S,4R)-5-[8-[(4-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R)-5-[8-[(4-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 495.41 g/mol, XLogP of 0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-5-[8-[(4-cyanophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135976302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).