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]-4-sulfanylidenepyrimidin-2-one

C16H15F2N2O8PS — CID 159842457

About 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]-4-sulfanylidenepyrimidin-2-one

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]-4-sulfanylidenepyrimidin-2-one (PubChem CID 159842457) has the molecular formula C16H15F2N2O8PS and a molecular weight of 464.34 g/mol. Its IUPAC name is 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]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

• Compound Name: 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]-4-sulfanylidenepyrimidin-2-one
• PubChem CID: 159842457
• Molecular Formula: C16H15F2N2O8PS
• Molecular Weight: 464.34 g/mol
• Exact Mass: 464.03
• IUPAC Name: 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]-4-sulfanylidenepyrimidin-2-one
• SMILES: O=c1[nH]c(=S)ccn1[C@@H]1O[C@](F)(COP2(=O)OCc3cc(F)ccc3O2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H15F2N2O8PS/c17-9-1-2-10-8(5-9)6-25-29(24,28-10)26-7-16(18)13(22)12(21)14(27-16)20-4-3-11(30)19-15(20)23/h1-5,12-14,21-22H,6-7H2,(H,19,23,30)/t12-,13+,14-,16-,29?/m1/s1
• InChIKey: DOCRXYOPEOXIQU-FGTHVDPKSA-N
• XLogP: 1.70
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.34
LogP ≤ 5	1.70
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)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?

The IUPAC name of 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]-4-sulfanylidenepyrimidin-2-one (CID 159842457) is 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]-4-sulfanylidenepyrimidin-2-one.

What is the SMILES notation for 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]-4-sulfanylidenepyrimidin-2-one?

The canonical SMILES for 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]-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)ccn1[C@@H]1O[C@](F)(COP2(=O)OCc3cc(F)ccc3O2)[C@@H](O)[C@H]1O.

What is the InChIKey of 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]-4-sulfanylidenepyrimidin-2-one?

The InChIKey is DOCRXYOPEOXIQU-FGTHVDPKSA-N. The full InChI is InChI=1S/C16H15F2N2O8PS/c17-9-1-2-10-8(5-9)6-25-29(24,28-10)26-7-16(18)13(22)12(21)14(27-16)20-4-3-11(30)19-15(20)23/h1-5,12-14,21-22H,6-7H2,(H,19,23,30)/t12-,13+,14-,16-,29?/m1/s1.

What are the key properties of 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]-4-sulfanylidenepyrimidin-2-one?

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]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 464.34 g/mol, XLogP of 1.70, 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-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 159842457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).