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

C25H24F4N5O7P — CID 136987284

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

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate (PubChem CID 136987284) has the molecular formula C25H24F4N5O7P and a molecular weight of 613.46 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
• PubChem CID: 136987284
• Molecular Formula: C25H24F4N5O7P
• Molecular Weight: 613.46 g/mol
• Exact Mass: 613.13
• IUPAC Name: [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-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(F)(F)[C@@H]2O)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(21(26)27)20(36)25(28,29)22(39-24)34-12-31-17-18(34)32-23(30)33-19(17)35/h3-10,12,20-22,36H,11H2,1-2H3,(H3,30,32,33,35)/t20-,22-,24-/m1/s1
• InChIKey: AMXOGHAXRXDZKM-KIFXHHALSA-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 [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The IUPAC name of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate (CID 136987284) is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate.

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

The canonical SMILES for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-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(F)(F)[C@@H]2O)Oc2ccc(C)cc2)cc1.

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

The InChIKey is AMXOGHAXRXDZKM-KIFXHHALSA-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(21(26)27)20(36)25(28,29)22(39-24)34-12-31-17-18(34)32-23(30)33-19(17)35/h3-10,12,20-22,36H,11H2,1-2H3,(H3,30,32,33,35)/t20-,22-,24-/m1/s1.

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

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-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 [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate is sourced from PubChem (CID 136987284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).