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

C24H22F5N2O10P — CID 118294147

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

[(2S,5S)-2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (PubChem CID 118294147) has the molecular formula C24H22F5N2O10P and a molecular weight of 624.41 g/mol. Its IUPAC name is [(2S,5S)-2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

Molecular Properties

• Compound Name: [(2S,5S)-2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• PubChem CID: 118294147
• Molecular Formula: C24H22F5N2O10P
• Molecular Weight: 624.41 g/mol
• Exact Mass: 624.09
• IUPAC Name: [(2S,5S)-2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• SMILES: COc1ccc(OP(=O)(OC[C@]2(C(F)F)O[C@H](n3cc(F)c(=O)[nH]c3=O)C(F)(F)C2O)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C24H22F5N2O10P/c1-36-13-3-7-15(8-4-13)40-42(35,41-16-9-5-14(37-2)6-10-16)38-12-23(20(26)27)19(33)24(28,29)21(39-23)31-11-17(25)18(32)30-22(31)34/h3-11,19-21,33H,12H2,1-2H3,(H,30,32,34)/t19?,21-,23-/m0/s1
• InChIKey: KLNOZYIEJJZZNV-FLJXZVEISA-N
• XLogP: 3.50
• TPSA: 147.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.41
LogP ≤ 5	3.50
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)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The IUPAC name of [(2S,5S)-2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (CID 118294147) is [(2S,5S)-2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

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

The canonical SMILES for [(2S,5S)-2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is COc1ccc(OP(=O)(OC[C@]2(C(F)F)O[C@H](n3cc(F)c(=O)[nH]c3=O)C(F)(F)C2O)Oc2ccc(OC)cc2)cc1.

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

The InChIKey is KLNOZYIEJJZZNV-FLJXZVEISA-N. The full InChI is InChI=1S/C24H22F5N2O10P/c1-36-13-3-7-15(8-4-13)40-42(35,41-16-9-5-14(37-2)6-10-16)38-12-23(20(26)27)19(33)24(28,29)21(39-23)31-11-17(25)18(32)30-22(31)34/h3-11,19-21,33H,12H2,1-2H3,(H,30,32,34)/t19?,21-,23-/m0/s1.

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

[(2S,5S)-2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate has a molecular weight of 624.41 g/mol, XLogP of 3.50, 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)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is sourced from PubChem (CID 118294147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).