[(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H19FN5O7PS — CID 46873861

About [(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 46873861) has the molecular formula C17H19FN5O7PS and a molecular weight of 487.41 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 46873861
• Molecular Formula: C17H19FN5O7PS
• Molecular Weight: 487.41 g/mol
• Exact Mass: 487.07
• IUPAC Name: [(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: Nc1ncnc2c1nc(SCc1ccc(F)cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H19FN5O7PS/c18-9-3-1-8(2-4-9)6-32-17-22-11-14(19)20-7-21-15(11)23(17)16-13(25)12(24)10(30-16)5-29-31(26,27)28/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,19,20,21)(H2,26,27,28)/t10-,12-,13-,16?/m1/s1
• InChIKey: DNPOENJOALNMOG-AARXTDBFSA-N
• XLogP: 0.57
• TPSA: 186.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	0.57
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-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 46873861) is [(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c1nc(SCc1ccc(F)cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is DNPOENJOALNMOG-AARXTDBFSA-N. The full InChI is InChI=1S/C17H19FN5O7PS/c18-9-3-1-8(2-4-9)6-32-17-22-11-14(19)20-7-21-15(11)23(17)16-13(25)12(24)10(30-16)5-29-31(26,27)28/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,19,20,21)(H2,26,27,28)/t10-,12-,13-,16?/m1/s1.

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

[(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 487.41 g/mol, XLogP of 0.57, 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-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 46873861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).