1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C16H14F3N2O8P — CID 159762771

About 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 159762771) has the molecular formula C16H14F3N2O8P and a molecular weight of 451.27 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
• PubChem CID: 159762771
• Molecular Formula: C16H14F3N2O8P
• Molecular Weight: 451.27 g/mol
• Exact Mass: 451.05
• IUPAC Name: 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
• SMILES: [2H][C@@]1(n2cc(F)c(=O)[nH]c2=O)O[C@](F)(COP2(=O)OCc3cc(F)ccc3O2)C[C@H]1O
• InChI: InChI=1S/C16H14F3N2O8P/c17-9-1-2-12-8(3-9)6-26-30(25,29-12)27-7-16(19)4-11(22)14(28-16)21-5-10(18)13(23)20-15(21)24/h1-3,5,11,14,22H,4,6-7H2,(H,20,23,24)/t11-,14-,16+,30?/m1/s1/i14D
• InChIKey: MGZOTKQMPKINHI-HPCCRTOOSA-N
• XLogP: 1.49
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.27
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 159762771) is 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is [2H][C@@]1(n2cc(F)c(=O)[nH]c2=O)O[C@](F)(COP2(=O)OCc3cc(F)ccc3O2)C[C@H]1O.

What is the InChIKey of 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

The InChIKey is MGZOTKQMPKINHI-HPCCRTOOSA-N. The full InChI is InChI=1S/C16H14F3N2O8P/c17-9-1-2-12-8(3-9)6-26-30(25,29-12)27-7-16(19)4-11(22)14(28-16)21-5-10(18)13(23)20-15(21)24/h1-3,5,11,14,22H,4,6-7H2,(H,20,23,24)/t11-,14-,16+,30?/m1/s1/i14D.

What are the key properties of 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione?

1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 451.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 159762771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).