1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C73H62F8N8O32P4S3 — CID 158896965

About 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 158896965) has the molecular formula C73H62F8N8O32P4S3 and a molecular weight of 1941.44 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 158896965
• Molecular Formula: C73H62F8N8O32P4S3
• Molecular Weight: 1941.44 g/mol
• Exact Mass: 1940.18
• IUPAC Name: 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
• SMILES: C#Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(F)ccc4O3)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O.[2H]C([2H])(OP1(=O)OCc2cc(F)ccc2O1)[C@@]1(F)O[C@@H](n2cc(C#C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.[2H]C([2H])(OP1(=O)OCc2cc(F)ccc2O1)[C@@]1(F)O[C@@]([2H])(N2C=C(C#C)C(=O)NC2=C)[C@H](O)[C@@H]1O.[2H][C@@]1(n2cc(C#C)c(=O)[nH]c2=S)O[C@](F)(COP2(=O)OCc3cc(F)ccc3O2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H17F2N2O8P.3C18H15F2N2O8PS/c1-3-11-7-23(10(2)22-17(11)26)18-15(24)16(25)19(21,30-18)9-29-32(27)28-8-12-6-13(20)4-5-14(12)31-32;3*1-2-9-6-22(17(32)21-15(9)25)16-13(23)14(24)18(20,29-16)8-28-31(26)27-7-10-5-11(19)3-4-12(10)30-31/h1,4-7,15-16,18,24-25H,2,8-9H2,(H,22,26);3*1,3-6,13-14,16,23-24H,7-8H2,(H,21,25,32)/t15-,16+,18-,19-,32?;3*13-,14+,16-,18-,31?/m1111/s1/i9D2,18D;16D;8D2
• InChIKey: JEYMOUHPCPMHEO-WANUAKNOSA-N
• XLogP: 6.05
• TPSA: 523.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1941.44
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 158896965) is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is C#Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(F)ccc4O3)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O.[2H]C([2H])(OP1(=O)OCc2cc(F)ccc2O1)[C@@]1(F)O[C@@H](n2cc(C#C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.[2H]C([2H])(OP1(=O)OCc2cc(F)ccc2O1)[C@@]1(F)O[C@@]([2H])(N2C=C(C#C)C(=O)NC2=C)[C@H](O)[C@@H]1O.[2H][C@@]1(n2cc(C#C)c(=O)[nH]c2=S)O[C@](F)(COP2(=O)OCc3cc(F)ccc3O2)[C@@H](O)[C@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?

The InChIKey is JEYMOUHPCPMHEO-WANUAKNOSA-N. The full InChI is InChI=1S/C19H17F2N2O8P.3C18H15F2N2O8PS/c1-3-11-7-23(10(2)22-17(11)26)18-15(24)16(25)19(21,30-18)9-29-32(27)28-8-12-6-13(20)4-5-14(12)31-32;3*1-2-9-6-22(17(32)21-15(9)25)16-13(23)14(24)18(20,29-16)8-28-31(26)27-7-10-5-11(19)3-4-12(10)30-31/h1,4-7,15-16,18,24-25H,2,8-9H2,(H,22,26);3*1,3-6,13-14,16,23-24H,7-8H2,(H,21,25,32)/t15-,16+,18-,19-,32?;3*13-,14+,16-,18-,31?/m1111/s1/i9D2,18D;16D;8D2;.

What are the key properties of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 1941.44 g/mol, XLogP of 6.05, 16 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 158896965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).