1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one

C19H22FN2O8PS — CID 161052967

About 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one (PubChem CID 161052967) has the molecular formula C19H22FN2O8PS and a molecular weight of 491.45 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
• PubChem CID: 161052967
• Molecular Formula: C19H22FN2O8PS
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.10
• IUPAC Name: 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
• SMILES: [2H]C([2H])(OP1(=O)OCc2cc(C)cc(C)c2O1)[C@@]1(F)O[C@@]([2H])(n2cc(C)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H22FN2O8PS/c1-9-4-10(2)14-12(5-9)7-27-31(26,30-14)28-8-19(20)15(24)13(23)17(29-19)22-6-11(3)16(32)21-18(22)25/h4-6,13,15,17,23-24H,7-8H2,1-3H3,(H,21,25,32)/t13-,15+,17-,19-,31?/m1/s1/i8D2,17D
• InChIKey: RSAHFUJFBUYDAH-TXFJWZSTSA-N
• XLogP: 2.48
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one?

The IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one (CID 161052967) is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one?

The canonical SMILES for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one is [2H]C([2H])(OP1(=O)OCc2cc(C)cc(C)c2O1)[C@@]1(F)O[C@@]([2H])(n2cc(C)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one?

The InChIKey is RSAHFUJFBUYDAH-TXFJWZSTSA-N. The full InChI is InChI=1S/C19H22FN2O8PS/c1-9-4-10(2)14-12(5-9)7-27-31(26,30-14)28-8-19(20)15(24)13(23)17(29-19)22-6-11(3)16(32)21-18(22)25/h4-6,13,15,17,23-24H,7-8H2,1-3H3,(H,21,25,32)/t13-,15+,17-,19-,31?/m1/s1/i8D2,17D.

What are the key properties of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one?

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one has a molecular weight of 491.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 161052967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).