1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione

C18H17F3NO8P — CID 158624656

About 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione

1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione (PubChem CID 158624656) has the molecular formula C18H17F3NO8P and a molecular weight of 463.30 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione
• PubChem CID: 158624656
• Molecular Formula: C18H17F3NO8P
• Molecular Weight: 463.30 g/mol
• Exact Mass: 463.06
• IUPAC Name: 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione
• SMILES: O=C1C=CN([C@@H]2O[C@@](COP3(=O)OCc4ccccc4O3)(C(F)F)[C@@H](F)[C@H]2O)C(=O)C1
• InChI: InChI=1S/C18H17F3NO8P/c19-15-14(25)16(22-6-5-11(23)7-13(22)24)29-18(15,17(20)21)9-28-31(26)27-8-10-3-1-2-4-12(10)30-31/h1-6,14-17,25H,7-9H2/t14-,15+,16-,18-,31?/m1/s1
• InChIKey: HYKXVFCGVIAGRZ-GBGLFCFOSA-N
• XLogP: 2.09
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.30
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione?

The IUPAC name of 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione (CID 158624656) is 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione is O=C1C=CN([C@@H]2O[C@@](COP3(=O)OCc4ccccc4O3)(C(F)F)[C@@H](F)[C@H]2O)C(=O)C1.

What is the InChIKey of 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione?

The InChIKey is HYKXVFCGVIAGRZ-GBGLFCFOSA-N. The full InChI is InChI=1S/C18H17F3NO8P/c19-15-14(25)16(22-6-5-11(23)7-13(22)24)29-18(15,17(20)21)9-28-31(26)27-8-10-3-1-2-4-12(10)30-31/h1-6,14-17,25H,7-9H2/t14-,15+,16-,18-,31?/m1/s1.

What are the key properties of 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione?

1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione has a molecular weight of 463.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 158624656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).