5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C16H14Cl2FN2O8PS — CID 159536565

About 5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 159536565) has the molecular formula C16H14Cl2FN2O8PS and a molecular weight of 517.25 g/mol. Its IUPAC name is 5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 159536565
• Molecular Formula: C16H14Cl2FN2O8PS
• Molecular Weight: 517.25 g/mol
• Exact Mass: 515.97
• IUPAC Name: 5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
• SMILES: [2H]C([2H])(OP1(=O)OCc2cc(Cl)ccc2O1)[C@@]1(F)O[C@@H](n2cc(Cl)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H14Cl2FN2O8PS/c17-8-1-2-10-7(3-8)5-26-30(25,29-10)27-6-16(19)12(23)11(22)14(28-16)21-4-9(18)13(24)20-15(21)31/h1-4,11-12,14,22-23H,5-6H2,(H,20,24,31)/t11-,12+,14-,16-,30?/m1/s1/i6D2
• InChIKey: LWQQYSLWLIRRSL-GZUAMTJOSA-N
• XLogP: 2.86
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.25
LogP ≤ 5	2.86
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 5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 159536565) is 5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is [2H]C([2H])(OP1(=O)OCc2cc(Cl)ccc2O1)[C@@]1(F)O[C@@H](n2cc(Cl)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.

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

The InChIKey is LWQQYSLWLIRRSL-GZUAMTJOSA-N. The full InChI is InChI=1S/C16H14Cl2FN2O8PS/c17-8-1-2-10-7(3-8)5-26-30(25,29-10)27-6-16(19)12(23)11(22)14(28-16)21-4-9(18)13(24)20-15(21)31/h1-4,11-12,14,22-23H,5-6H2,(H,20,24,31)/t11-,12+,14-,16-,30?/m1/s1/i6D2.

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

5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 517.25 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy-dideuteriomethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 159536565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).