[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

C24H23F4N2O10P — CID 118294308

About [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (PubChem CID 118294308) has the molecular formula C24H23F4N2O10P and a molecular weight of 606.42 g/mol. Its IUPAC name is [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

Molecular Properties

• Compound Name: [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• PubChem CID: 118294308
• Molecular Formula: C24H23F4N2O10P
• Molecular Weight: 606.42 g/mol
• Exact Mass: 606.10
• IUPAC Name: [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• SMILES: COc1ccc(OP(=O)(OC[C@]2(C(F)F)O[C@H](n3ccc(=O)[nH]c3=O)C(F)(F)C2O)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C24H23F4N2O10P/c1-35-14-3-7-16(8-4-14)39-41(34,40-17-9-5-15(36-2)6-10-17)37-13-23(20(25)26)19(32)24(27,28)21(38-23)30-12-11-18(31)29-22(30)33/h3-12,19-21,32H,13H2,1-2H3,(H,29,31,33)/t19?,21-,23-/m0/s1
• InChIKey: PNIGOJJTLOCMNA-FLJXZVEISA-N
• XLogP: 3.37
• TPSA: 147.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.42
LogP ≤ 5	3.37
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 [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The IUPAC name of [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (CID 118294308) is [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

What is the SMILES notation for [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The canonical SMILES for [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is COc1ccc(OP(=O)(OC[C@]2(C(F)F)O[C@H](n3ccc(=O)[nH]c3=O)C(F)(F)C2O)Oc2ccc(OC)cc2)cc1.

What is the InChIKey of [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The InChIKey is PNIGOJJTLOCMNA-FLJXZVEISA-N. The full InChI is InChI=1S/C24H23F4N2O10P/c1-35-14-3-7-16(8-4-14)39-41(34,40-17-9-5-15(36-2)6-10-17)37-13-23(20(25)26)19(32)24(27,28)21(38-23)30-12-11-18(31)29-22(30)33/h3-12,19-21,32H,13H2,1-2H3,(H,29,31,33)/t19?,21-,23-/m0/s1.

What are the key properties of [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate has a molecular weight of 606.42 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is sourced from PubChem (CID 118294308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).