[(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate

C24H23ClF4N3O7P — CID 118299830

About [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate

[(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate (PubChem CID 118299830) has the molecular formula C24H23ClF4N3O7P and a molecular weight of 607.88 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
• PubChem CID: 118299830
• Molecular Formula: C24H23ClF4N3O7P
• Molecular Weight: 607.88 g/mol
• Exact Mass: 607.09
• IUPAC Name: [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
• SMILES: Cc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)C(F)(F)[C@@H]2O)Oc2ccc(C)cc2)cc1
• InChI: InChI=1S/C24H23ClF4N3O7P/c1-13-3-7-15(8-4-13)38-40(35,39-16-9-5-14(2)6-10-16)36-12-23(20(26)27)19(33)24(28,29)21(37-23)32-11-17(25)18(30)31-22(32)34/h3-11,19-21,33H,12H2,1-2H3,(H2,30,31,34)/t19-,21-,23-/m1/s1
• InChIKey: RITJVWQBAWZXCU-KJXAQDMKSA-N
• XLogP: 4.91
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.88
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The IUPAC name of [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate (CID 118299830) is [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate.

What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The canonical SMILES for [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3cc(Cl)c(N)nc3=O)C(F)(F)[C@@H]2O)Oc2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

The InChIKey is RITJVWQBAWZXCU-KJXAQDMKSA-N. The full InChI is InChI=1S/C24H23ClF4N3O7P/c1-13-3-7-15(8-4-13)38-40(35,39-16-9-5-14(2)6-10-16)36-12-23(20(26)27)19(33)24(28,29)21(37-23)32-11-17(25)18(30)31-22(32)34/h3-11,19-21,33H,12H2,1-2H3,(H2,30,31,34)/t19-,21-,23-/m1/s1.

What are the key properties of [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate?

[(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate has a molecular weight of 607.88 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate is sourced from PubChem (CID 118299830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).