[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

C25H25F3N5O9P — CID 137058007

About [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (PubChem CID 137058007) has the molecular formula C25H25F3N5O9P and a molecular weight of 627.47 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

Molecular Properties

• Compound Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• PubChem CID: 137058007
• Molecular Formula: C25H25F3N5O9P
• Molecular Weight: 627.47 g/mol
• Exact Mass: 627.13
• IUPAC Name: [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• SMILES: COc1ccc(OP(=O)(OCC2(C(F)F)OC(n3cnc4c(=O)[nH]c(N)nc43)C(F)C2O)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C25H25F3N5O9P/c1-37-13-3-7-15(8-4-13)41-43(36,42-16-9-5-14(38-2)6-10-16)39-11-25(23(27)28)19(34)17(26)22(40-25)33-12-30-18-20(33)31-24(29)32-21(18)35/h3-10,12,17,19,22-23,34H,11H2,1-2H3,(H3,29,31,32,35)
• InChIKey: VFIPAMXODQUORZ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 182.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
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 [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (CID 137058007) is [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

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

The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is COc1ccc(OP(=O)(OCC2(C(F)F)OC(n3cnc4c(=O)[nH]c(N)nc43)C(F)C2O)Oc2ccc(OC)cc2)cc1.

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

The InChIKey is VFIPAMXODQUORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N5O9P/c1-37-13-3-7-15(8-4-13)41-43(36,42-16-9-5-14(38-2)6-10-16)39-11-25(23(27)28)19(34)17(26)22(40-25)33-12-30-18-20(33)31-24(29)32-21(18)35/h3-10,12,17,19,22-23,34H,11H2,1-2H3,(H3,29,31,32,35).

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

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate has a molecular weight of 627.47 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is sourced from PubChem (CID 137058007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).