N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid

C17H20F2N3O6P — CID 134571211

About N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid

N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid (PubChem CID 134571211) has the molecular formula C17H20F2N3O6P and a molecular weight of 431.33 g/mol. Its IUPAC name is N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid.

Molecular Properties

• Compound Name: N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid
• PubChem CID: 134571211
• Molecular Formula: C17H20F2N3O6P
• Molecular Weight: 431.33 g/mol
• Exact Mass: 431.11
• IUPAC Name: N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid
• SMILES: Cc1ccn([C@@H]2O[C@H](COP(=O)(O)NCc3ccccc3)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C17H20F2N3O6P/c1-11-7-8-22(16(24)21-11)15-17(18,19)14(23)13(28-15)10-27-29(25,26)20-9-12-5-3-2-4-6-12/h2-8,13-15,23H,9-10H2,1H3,(H2,20,25,26)/t13-,14-,15-/m1/s1
• InChIKey: VAWLIUYOVASHOQ-RBSFLKMASA-N
• XLogP: 1.35
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.33
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid?

The IUPAC name of N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid (CID 134571211) is N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid.

What is the SMILES notation for N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid?

The canonical SMILES for N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid is Cc1ccn([C@@H]2O[C@H](COP(=O)(O)NCc3ccccc3)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid?

The InChIKey is VAWLIUYOVASHOQ-RBSFLKMASA-N. The full InChI is InChI=1S/C17H20F2N3O6P/c1-11-7-8-22(16(24)21-11)15-17(18,19)14(23)13(28-15)10-27-29(25,26)20-9-12-5-3-2-4-6-12/h2-8,13-15,23H,9-10H2,1H3,(H2,20,25,26)/t13-,14-,15-/m1/s1.

What are the key properties of N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid?

N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid has a molecular weight of 431.33 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphonamidic acid is sourced from PubChem (CID 134571211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).