[(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate

C24H24ClF2N2O11P — CID 118302239

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

[(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (PubChem CID 118302239) has the molecular formula C24H24ClF2N2O11P and a molecular weight of 620.88 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• PubChem CID: 118302239
• Molecular Formula: C24H24ClF2N2O11P
• Molecular Weight: 620.88 g/mol
• Exact Mass: 620.08
• IUPAC Name: [(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
• SMILES: COc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)Oc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C24H24ClF2N2O11P/c1-35-13-3-7-15(8-4-13)39-41(34,40-16-9-5-14(36-2)6-10-16)37-12-24(22(26)27)19(31)18(30)21(38-24)29-11-17(25)20(32)28-23(29)33/h3-11,18-19,21-22,30-31H,12H2,1-2H3,(H,28,32,33)/t18-,19-,21+,24+/m0/s1
• InChIKey: OTEKWRWJGFYXRX-JGUFOIBDSA-N
• XLogP: 2.74
• TPSA: 167.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.88
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate?

The IUPAC name of [(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate (CID 118302239) is [(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate.

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

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

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

The InChIKey is OTEKWRWJGFYXRX-JGUFOIBDSA-N. The full InChI is InChI=1S/C24H24ClF2N2O11P/c1-35-13-3-7-15(8-4-13)39-41(34,40-16-9-5-14(36-2)6-10-16)37-12-24(22(26)27)19(31)18(30)21(38-24)29-11-17(25)20(32)28-23(29)33/h3-11,18-19,21-22,30-31H,12H2,1-2H3,(H,28,32,33)/t18-,19-,21+,24+/m0/s1.

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

[(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate has a molecular weight of 620.88 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate is sourced from PubChem (CID 118302239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).