[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate

C29H26F2N3O7P — CID 155328376

About [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate

[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate (PubChem CID 155328376) has the molecular formula C29H26F2N3O7P and a molecular weight of 597.51 g/mol. Its IUPAC name is [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate.

Molecular Properties

• Compound Name: [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate
• PubChem CID: 155328376
• Molecular Formula: C29H26F2N3O7P
• Molecular Weight: 597.51 g/mol
• Exact Mass: 597.15
• IUPAC Name: [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate
• SMILES: Nc1ccn([C@@H]2OC(COP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](CC(=O)c3ccccc3)C2(F)F)c(=O)n1
• InChI: InChI=1S/C29H26F2N3O7P/c30-29(31)23(18-24(35)20-10-4-1-5-11-20)25(39-27(29)34-17-16-26(32)33-28(34)36)19-38-42(37,40-21-12-6-2-7-13-21)41-22-14-8-3-9-15-22/h1-17,23,25,27H,18-19H2,(H2,32,33,36)/t23-,25?,27-/m1/s1
• InChIKey: WDAHQZCGQPDVRL-TXQBPDISSA-N
• XLogP: 5.53
• TPSA: 131.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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 [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate?

The IUPAC name of [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate (CID 155328376) is [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate.

What is the SMILES notation for [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate?

The canonical SMILES for [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate is Nc1ccn([C@@H]2OC(COP(=O)(Oc3ccccc3)Oc3ccccc3)[C@@H](CC(=O)c3ccccc3)C2(F)F)c(=O)n1.

What is the InChIKey of [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate?

The InChIKey is WDAHQZCGQPDVRL-TXQBPDISSA-N. The full InChI is InChI=1S/C29H26F2N3O7P/c30-29(31)23(18-24(35)20-10-4-1-5-11-20)25(39-27(29)34-17-16-26(32)33-28(34)36)19-38-42(37,40-21-12-6-2-7-13-21)41-22-14-8-3-9-15-22/h1-17,23,25,27H,18-19H2,(H2,32,33,36)/t23-,25?,27-/m1/s1.

What are the key properties of [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate?

[(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate has a molecular weight of 597.51 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-phenacyloxolan-2-yl]methyl diphenyl phosphate is sourced from PubChem (CID 155328376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).