1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one

C17H18FN2O9PS — CID 162149092

About 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one

1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 162149092) has the molecular formula C17H18FN2O9PS and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 162149092
• Molecular Formula: C17H18FN2O9PS
• Molecular Weight: 478.39 g/mol
• Exact Mass: 478.06
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
• SMILES: [2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@@]1(F)O[C@@H](n2cc(CO)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H18FN2O9PS/c18-17(8-27-30(25)26-7-9-3-1-2-4-11(9)29-30)13(23)12(22)15(28-17)20-5-10(6-21)14(24)19-16(20)31/h1-5,12-13,15,21-23H,6-8H2,(H,19,24,31)/t12-,13+,15-,17-,30?/m1/s1/i8D2
• InChIKey: ZBBCRQLGLVSHIM-LRMPUVQASA-N
• XLogP: 1.05
• TPSA: 152.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.39
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one (CID 162149092) is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one is [2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@@]1(F)O[C@@H](n2cc(CO)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.

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

The InChIKey is ZBBCRQLGLVSHIM-LRMPUVQASA-N. The full InChI is InChI=1S/C17H18FN2O9PS/c18-17(8-27-30(25)26-7-9-3-1-2-4-11(9)29-30)13(23)12(22)15(28-17)20-5-10(6-21)14(24)19-16(20)31/h1-5,12-13,15,21-23H,6-8H2,(H,19,24,31)/t12-,13+,15-,17-,30?/m1/s1/i8D2.

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

1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 478.39 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 162149092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).