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

C18H16FN2O8PS — CID 159032747

IUPAC1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one
SMILES[2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@@]1(F)O[C@@H](n2cc(C#C)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H16FN2O8PS/c1-2-10-7-21(17(24)20-15(10)31)16-13(22)14(23)18(19,28-16)9-27-30(25)26-8-11-5-3-4-6-12(11)29-30/h1,3-7,13-14,16,22-23H,8-9H2,(H,20,24,31)/t13-,14+,16-,18-,30?/m1/s1/i9D2
InChIKeyBHQLEQYTXHRWIS-NAKVXZKCSA-N
MW472.38 g/mol
LogP1.54
Rot. Bonds4

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

1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one (PubChem CID 159032747) has the molecular formula C18H16FN2O8PS and a molecular weight of 472.38 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one
PubChem CID159032747
Molecular FormulaC18H16FN2O8PS
Molecular Weight472.38 g/mol
Exact Mass472.05
IUPAC Name1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one
SMILES[2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@@]1(F)O[C@@H](n2cc(C#C)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H16FN2O8PS/c1-2-10-7-21(17(24)20-15(10)31)16-13(22)14(23)18(19,28-16)9-27-30(25)26-8-11-5-3-4-6-12(11)29-30/h1,3-7,13-14,16,22-23H,8-9H2,(H,20,24,31)/t13-,14+,16-,18-,30?/m1/s1/i9D2
InChIKeyBHQLEQYTXHRWIS-NAKVXZKCSA-N
XLogP1.54
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 51.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one with MolForge

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Related Compounds

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 160924345
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
5-ethynyl-1-[(1S,3S,4S,5S)-3-fluoro-4,5-dihydroxy-3-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-2-oxabicyclo[3.1.0]hexan-6-yl]-4-sulfanylidenepyrimidin-2-one
CID 163568956
5-ethynyl-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 159011779
1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one
CID 162149092
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)-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-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one
CID 156804458
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;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]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 161077270
1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde
CID 162142036
1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 158925634
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-2-methylidenepyrimidine-4-thione;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one;1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one;5-ethynyl-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 157329862

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(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 159032747) is 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one is [2H]C([2H])(OP1(=O)OCc2ccccc2O1)[C@@]1(F)O[C@@H](n2cc(C#C)c(=S)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one?
The InChIKey is BHQLEQYTXHRWIS-NAKVXZKCSA-N. The full InChI is InChI=1S/C18H16FN2O8PS/c1-2-10-7-21(17(24)20-15(10)31)16-13(22)14(23)18(19,28-16)9-27-30(25)26-8-11-5-3-4-6-12(11)29-30/h1,3-7,13-14,16,22-23H,8-9H2,(H,20,24,31)/t13-,14+,16-,18-,30?/m1/s1/i9D2.
What are the key properties of 1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one?
1-[(2R,3R,4S,5S)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one has a molecular weight of 472.38 g/mol, XLogP of 1.54, 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-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 159032747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).