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

C25H25F3N5O8P — CID 118294176

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

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (PubChem CID 118294176) has the molecular formula C25H25F3N5O8P and a molecular weight of 611.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• PubChem CID: 118294176
• Molecular Formula: C25H25F3N5O8P
• Molecular Weight: 611.47 g/mol
• Exact Mass: 611.14
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• SMILES: COc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C25H25F3N5O8P/c1-36-14-3-7-16(8-4-14)40-42(35,41-17-9-5-15(37-2)6-10-17)38-11-25(24(27)28)20(34)18(26)23(39-25)33-13-32-19-21(29)30-12-31-22(19)33/h3-10,12-13,18,20,23-24,34H,11H2,1-2H3,(H2,29,30,31)/t18-,20+,23-,25-/m1/s1
• InChIKey: KDVLLTYHFSUPJT-RNKTYZBHSA-N
• XLogP: 3.94
• TPSA: 162.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.47
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (CID 118294176) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is COc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O)Oc2ccc(OC)cc2)cc1.

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

The InChIKey is KDVLLTYHFSUPJT-RNKTYZBHSA-N. The full InChI is InChI=1S/C25H25F3N5O8P/c1-36-14-3-7-16(8-4-14)40-42(35,41-17-9-5-15(37-2)6-10-17)38-11-25(24(27)28)20(34)18(26)23(39-25)33-13-32-19-21(29)30-12-31-22(19)33/h3-10,12-13,18,20,23-24,34H,11H2,1-2H3,(H2,29,30,31)/t18-,20+,23-,25-/m1/s1.

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

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate has a molecular weight of 611.47 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is sourced from PubChem (CID 118294176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).