1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C17H16F3N2O9P — CID 123328593

About 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 123328593) has the molecular formula C17H16F3N2O9P and a molecular weight of 480.29 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
• PubChem CID: 123328593
• Molecular Formula: C17H16F3N2O9P
• Molecular Weight: 480.29 g/mol
• Exact Mass: 480.05
• IUPAC Name: 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
• SMILES: O=c1[nH]c(=O)n(C2OC(COP3(=O)OCc4ccccc4O3)(C(F)F)C(O)C2O)cc1F
• InChI: InChI=1S/C17H16F3N2O9P/c18-9-5-22(16(26)21-13(9)25)14-11(23)12(24)17(30-14,15(19)20)7-29-32(27)28-6-8-3-1-2-4-10(8)31-32/h1-5,11-12,14-15,23-24H,6-7H2,(H,21,25,26)
• InChIKey: LUTCKFRDJADTJG-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.29
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
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 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The IUPAC name of 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 123328593) is 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The canonical SMILES for 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2OC(COP3(=O)OCc4ccccc4O3)(C(F)F)C(O)C2O)cc1F.

What is the InChIKey of 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The InChIKey is LUTCKFRDJADTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N2O9P/c18-9-5-22(16(26)21-13(9)25)14-11(23)12(24)17(30-14,15(19)20)7-29-32(27)28-6-8-3-1-2-4-10(8)31-32/h1-5,11-12,14-15,23-24H,6-7H2,(H,21,25,26).

What are the key properties of 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 480.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 123328593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).