[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate

C25H24F4N5O7P — CID 136987340

About [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate

[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate (PubChem CID 136987340) has the molecular formula C25H24F4N5O7P and a molecular weight of 613.46 g/mol. Its IUPAC name is [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
• PubChem CID: 136987340
• Molecular Formula: C25H24F4N5O7P
• Molecular Weight: 613.46 g/mol
• Exact Mass: 613.13
• IUPAC Name: [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
• SMILES: Cc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)C2(F)F)Oc2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H24F4N5O7P/c1-13-3-7-15(8-4-13)40-42(37,41-16-9-5-14(2)6-10-16)38-11-24(22(26)27)25(28,29)18(35)21(39-24)34-12-31-17-19(34)32-23(30)33-20(17)36/h3-10,12,18,21-22,35H,11H2,1-2H3,(H3,30,32,33,36)/t18-,21+,24-/m0/s1
• InChIKey: SPGKUJWFBFMXLE-VNZMSGEBSA-N
• XLogP: 4.13
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.46
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
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 [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The IUPAC name of [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate (CID 136987340) is [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate.

What is the SMILES notation for [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The canonical SMILES for [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)C2(F)F)Oc2ccc(C)cc2)cc1.

What is the InChIKey of [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The InChIKey is SPGKUJWFBFMXLE-VNZMSGEBSA-N. The full InChI is InChI=1S/C25H24F4N5O7P/c1-13-3-7-15(8-4-13)40-42(37,41-16-9-5-14(2)6-10-16)38-11-24(22(26)27)25(28,29)18(35)21(39-24)34-12-31-17-19(34)32-23(30)33-20(17)36/h3-10,12,18,21-22,35H,11H2,1-2H3,(H3,30,32,33,36)/t18-,21+,24-/m0/s1.

What are the key properties of [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate has a molecular weight of 613.46 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate is sourced from PubChem (CID 136987340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).