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

C16H16FN6O7P — CID 122419424

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

4-amino-1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 122419424) has the molecular formula C16H16FN6O7P and a molecular weight of 454.31 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-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,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 122419424
• Molecular Formula: C16H16FN6O7P
• Molecular Weight: 454.31 g/mol
• Exact Mass: 454.08
• IUPAC Name: 4-amino-1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: [N-]=[N+]=N[C@]1(COP2(=O)OCc3ccccc3O2)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C16H16FN6O7P/c17-12-13(24)16(21-22-19,29-14(12)23-6-5-11(18)20-15(23)25)8-28-31(26)27-7-9-3-1-2-4-10(9)30-31/h1-6,12-14,24H,7-8H2,(H2,18,20,25)/t12-,13+,14-,16-,31?/m1/s1
• InChIKey: DHZMLYSADHZAQH-CIWXAMKRSA-N
• XLogP: 1.79
• TPSA: 183.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.31
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-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,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 122419424) is 4-amino-1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-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,3R,4R,5R)-5-azido-3-fluoro-4-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,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is [N-]=[N+]=N[C@]1(COP2(=O)OCc3ccccc3O2)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.

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

The InChIKey is DHZMLYSADHZAQH-CIWXAMKRSA-N. The full InChI is InChI=1S/C16H16FN6O7P/c17-12-13(24)16(21-22-19,29-14(12)23-6-5-11(18)20-15(23)25)8-28-31(26)27-7-9-3-1-2-4-10(9)30-31/h1-6,12-14,24H,7-8H2,(H2,18,20,25)/t12-,13+,14-,16-,31?/m1/s1.

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

4-amino-1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 454.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 122419424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).