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

C19H16FN2O8PS — CID 163568956

IUPAC5-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
SMILESC#Cc1cn(C2[C@@H]3O[C@](F)(COP4(=O)OCc5ccccc5O4)[C@@H](O)[C@@]23O)c(=O)[nH]c1=S
InChIInChI=1S/C19H16FN2O8PS/c1-2-10-7-22(17(24)21-15(10)32)13-14-19(13,25)16(23)18(20,29-14)9-28-31(26)27-8-11-5-3-4-6-12(11)30-31/h1,3-7,13-14,16,23,25H,8-9H2,(H,21,24,32)/t13?,14-,16+,18+,19+,31?/m0/s1
InChIKeyFXPCSBNRGHPQAH-YEYVPOIHSA-N
MW482.38 g/mol
LogP1.33
Rot. Bonds4

About 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

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 (PubChem CID 163568956) has the molecular formula C19H16FN2O8PS and a molecular weight of 482.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID163568956
Molecular FormulaC19H16FN2O8PS
Molecular Weight482.38 g/mol
Exact Mass482.03
IUPAC Name5-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
SMILESC#Cc1cn(C2[C@@H]3O[C@](F)(COP4(=O)OCc5ccccc5O4)[C@@H](O)[C@@]23O)c(=O)[nH]c1=S
InChIInChI=1S/C19H16FN2O8PS/c1-2-10-7-22(17(24)21-15(10)32)13-14-19(13,25)16(23)18(20,29-14)9-28-31(26)27-8-11-5-3-4-6-12(11)30-31/h1,3-7,13-14,16,23,25H,8-9H2,(H,21,24,32)/t13?,14-,16+,18+,19+,31?/m0/s1
InChIKeyFXPCSBNRGHPQAH-YEYVPOIHSA-N
XLogP1.33
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 51.33
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 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 with MolForge

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Related Compounds

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
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-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-[(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
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
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-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
CID 157329864
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]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 159452556
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)-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,5R)-2-deuterio-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-2-deuterio-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;1-[(2R,3R,5R)-5-[dideuterio-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3-hydroxyoxolan-2-yl]-5-ethynylpyrimidine-2,4-dione;5-ethynyl-1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 159326134
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cn(C2[C@@H]3O[C@](F)(COP4(=O)OCc5ccccc5O4)[C@@H](O)[C@@]23O)c(=O)[nH]c1=S.
What is the InChIKey of 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?
The InChIKey is FXPCSBNRGHPQAH-YEYVPOIHSA-N. The full InChI is InChI=1S/C19H16FN2O8PS/c1-2-10-7-22(17(24)21-15(10)32)13-14-19(13,25)16(23)18(20,29-14)9-28-31(26)27-8-11-5-3-4-6-12(11)30-31/h1,3-7,13-14,16,23,25H,8-9H2,(H,21,24,32)/t13?,14-,16+,18+,19+,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 482.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163568956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).