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

C18H15ClFN2O8PS — CID 156804224

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

1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 156804224) has the molecular formula C18H15ClFN2O8PS and a molecular weight of 504.82 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 156804224
• Molecular Formula: C18H15ClFN2O8PS
• Molecular Weight: 504.82 g/mol
• Exact Mass: 504.00
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one
• SMILES: C#Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(Cl)ccc4O3)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O
• InChI: InChI=1S/C18H15ClFN2O8PS/c1-2-9-6-22(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/h1,3-6,13-14,16,23-24H,7-8H2,(H,21,25,32)/t13-,14+,16-,18-,31?/m1/s1
• InChIKey: VVTXHFHJFLDGNS-RCWUTBJISA-N
• XLogP: 2.19
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.82
LogP ≤ 5	2.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one (CID 156804224) is 1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one.

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

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one is C#Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4cc(Cl)ccc4O3)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O.

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

The InChIKey is VVTXHFHJFLDGNS-RCWUTBJISA-N. The full InChI is InChI=1S/C18H15ClFN2O8PS/c1-2-9-6-22(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/h1,3-6,13-14,16,23-24H,7-8H2,(H,21,25,32)/t13-,14+,16-,18-,31?/m1/s1.

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

1-[(2R,3R,4S,5S)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 504.82 g/mol, XLogP of 2.19, 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)-5-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 156804224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).