5-fluoro-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

C16H14F3N2O8PS — CID 147878332

IUPAC5-fluoro-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
SMILESO=c1[nH]c(=S)c(F)cn1[C@@H]1O[C@](F)(COP2(=O)OCc3cc(F)ccc3O2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H14F3N2O8PS/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(31)20-15(21)24/h1-4,11-12,14,22-23H,5-6H2,(H,20,24,31)/t11-,12+,14-,16-,30?/m1/s1
InChIKeyHZYHOUKZSUXCCN-FICLUXQLSA-N
MW482.33 g/mol
LogP1.83
Rot. Bonds4

About 5-fluoro-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

5-fluoro-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 147878332) has the molecular formula C16H14F3N2O8PS and a molecular weight of 482.33 g/mol. Its IUPAC name is 5-fluoro-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 Name5-fluoro-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 CID147878332
Molecular FormulaC16H14F3N2O8PS
Molecular Weight482.33 g/mol
Exact Mass482.02
IUPAC Name5-fluoro-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
SMILESO=c1[nH]c(=S)c(F)cn1[C@@H]1O[C@](F)(COP2(=O)OCc3cc(F)ccc3O2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H14F3N2O8PS/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(31)20-15(21)24/h1-4,11-12,14,22-23H,5-6H2,(H,20,24,31)/t11-,12+,14-,16-,30?/m1/s1
InChIKeyHZYHOUKZSUXCCN-FICLUXQLSA-N
XLogP1.83
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-fluoro-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 with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one;5-fluoro-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 158710785
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
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]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde
CID 158307904
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 156803893
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;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]-5-methylpyrimidine-2,4-dione
CID 161366405
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804240
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
1-[(2R,3R,5R)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 159762771
5-chloro-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804466
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one
CID 161187353
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 146835234
5-chloro-1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 158413401

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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 5-fluoro-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 147878332) is 5-fluoro-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 5-fluoro-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 5-fluoro-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)c(F)cn1[C@@H]1O[C@](F)(COP2(=O)OCc3cc(F)ccc3O2)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-fluoro-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 HZYHOUKZSUXCCN-FICLUXQLSA-N. The full InChI is InChI=1S/C16H14F3N2O8PS/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(31)20-15(21)24/h1-4,11-12,14,22-23H,5-6H2,(H,20,24,31)/t11-,12+,14-,16-,30?/m1/s1.
What are the key properties of 5-fluoro-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?
5-fluoro-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 482.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 147878332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).