[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate

C25H25F3N5O6P — CID 118300015

About [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate (PubChem CID 118300015) has the molecular formula C25H25F3N5O6P and a molecular weight of 579.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
• PubChem CID: 118300015
• Molecular Formula: C25H25F3N5O6P
• Molecular Weight: 579.47 g/mol
• Exact Mass: 579.15
• IUPAC Name: [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
• SMILES: Cc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2F)Oc2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H25F3N5O6P/c1-14-3-7-16(8-4-14)38-40(35,39-17-9-5-15(2)6-10-17)36-11-25(24(27)28)20(26)19(34)23(37-25)33-13-32-18-21(29)30-12-31-22(18)33/h3-10,12-13,19-20,23-24,34H,11H2,1-2H3,(H2,29,30,31)/t19-,20-,23-,25-/m1/s1
• InChIKey: PFKRNPRTRCXWOM-LTWPEAGASA-N
• XLogP: 4.54
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.47
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
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,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The IUPAC name of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate (CID 118300015) is [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The canonical SMILES for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2F)Oc2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The InChIKey is PFKRNPRTRCXWOM-LTWPEAGASA-N. The full InChI is InChI=1S/C25H25F3N5O6P/c1-14-3-7-16(8-4-14)38-40(35,39-17-9-5-15(2)6-10-17)36-11-25(24(27)28)20(26)19(34)23(37-25)33-13-32-18-21(29)30-12-31-22(18)33/h3-10,12-13,19-20,23-24,34H,11H2,1-2H3,(H2,29,30,31)/t19-,20-,23-,25-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate has a molecular weight of 579.47 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate is sourced from PubChem (CID 118300015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).