1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C72H64F4N8O32P4 — CID 159326134

About 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 159326134) has the molecular formula C72H64F4N8O32P4 and a molecular weight of 1759.25 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 159326134
• Molecular Formula: C72H64F4N8O32P4
• Molecular Weight: 1759.25 g/mol
• Exact Mass: 1758.29
• IUPAC Name: 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: C#Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4ccccc4O3)C[C@H]2O)c(=O)[nH]c1=O.[2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@]1(F)C[C@@H](O)[C@H](n2cc(C#C)c(=O)[nH]c2=O)O1.[2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(n2cc(C#C)c(=O)[nH]c2=O)O1.[2H][C@@]1(n2cc(C#C)c(=O)[nH]c2=O)O[C@](F)(COP2(=O)OCc3ccccc3O2)C[C@H]1O
• InChI: InChI=1S/4C18H16FN2O8P/c4*1-2-11-8-21(17(24)20-15(11)23)16-13(22)7-18(19,28-16)10-27-30(25)26-9-12-5-3-4-6-14(12)29-30/h4*1,3-6,8,13,16,22H,7,9-10H2,(H,20,23,24)/t4*13-,16-,18+,30?/m1111/s1/i10D2,16D;16D;10D2
• InChIKey: LEJRXPJHIFQDLS-YMNGCNSOSA-N
• XLogP: 4.79
• TPSA: 516.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.25
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 159326134) is 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is C#Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4ccccc4O3)C[C@H]2O)c(=O)[nH]c1=O.[2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@]1(F)C[C@@H](O)[C@H](n2cc(C#C)c(=O)[nH]c2=O)O1.[2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@]1(F)C[C@@H](O)[C@]([2H])(n2cc(C#C)c(=O)[nH]c2=O)O1.[2H][C@@]1(n2cc(C#C)c(=O)[nH]c2=O)O[C@](F)(COP2(=O)OCc3ccccc3O2)C[C@H]1O.

What is the InChIKey of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is LEJRXPJHIFQDLS-YMNGCNSOSA-N. The full InChI is InChI=1S/4C18H16FN2O8P/c4*1-2-11-8-21(17(24)20-15(11)23)16-13(22)7-18(19,28-16)10-27-30(25)26-9-12-5-3-4-6-14(12)29-30/h4*1,3-6,8,13,16,22H,7,9-10H2,(H,20,23,24)/t4*13-,16-,18+,30?/m1111/s1/i10D2,16D;16D;10D2;.

What are the key properties of 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 1759.25 g/mol, XLogP of 4.79, 16 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159326134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).