4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one

C16H16F2N3O7P — CID 162596169

About 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 162596169) has the molecular formula C16H16F2N3O7P and a molecular weight of 431.29 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 162596169
• Molecular Formula: C16H16F2N3O7P
• Molecular Weight: 431.29 g/mol
• Exact Mass: 431.07
• IUPAC Name: 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: Nc1ccn([C@@H]2O[C@H](COP3(=O)OCc4ccccc4O3)C(F)(F)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C16H16F2N3O7P/c17-16(18)11(27-14(13(16)22)21-6-5-12(19)20-15(21)23)8-26-29(24)25-7-9-3-1-2-4-10(9)28-29/h1-6,11,13-14,22H,7-8H2,(H2,19,20,23)/t11-,13+,14-,29?/m1/s1
• InChIKey: CNYLLUHQBQXYPA-YKAJBJLSSA-N
• XLogP: 1.45
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.29
LogP ≤ 5	1.45
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 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 162596169) is 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](COP3(=O)OCc4ccccc4O3)C(F)(F)[C@H]2O)c(=O)n1.

What is the InChIKey of 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is CNYLLUHQBQXYPA-YKAJBJLSSA-N. The full InChI is InChI=1S/C16H16F2N3O7P/c17-16(18)11(27-14(13(16)22)21-6-5-12(19)20-15(21)23)8-26-29(24)25-7-9-3-1-2-4-10(9)28-29/h1-6,11,13-14,22H,7-8H2,(H2,19,20,23)/t11-,13+,14-,29?/m1/s1.

What are the key properties of 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 431.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 162596169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).