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

C18H16FN2O8PS — CID 159011779

IUPAC5-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
SMILESC#Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4ccccc4O3)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O
InChIInChI=1S/C18H16FN2O8PS/c1-2-10-7-21(17(31)20-15(10)24)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
InChIKeyBIRJMJVQWAKIBU-LAAREBKCSA-N
MW470.37 g/mol
LogP1.54
Rot. Bonds4

About 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

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 (PubChem CID 159011779) has the molecular formula C18H16FN2O8PS and a molecular weight of 470.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159011779
Molecular FormulaC18H16FN2O8PS
Molecular Weight470.37 g/mol
Exact Mass470.03
IUPAC Name5-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
SMILESC#Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4ccccc4O3)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O
InChIInChI=1S/C18H16FN2O8PS/c1-2-10-7-21(17(31)20-15(10)24)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
InChIKeyBIRJMJVQWAKIBU-LAAREBKCSA-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 ≤ 500470.37
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 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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)-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
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-[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)-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-2-methylidenepyrimidin-4-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-ethynyl-2-sulfanylidenepyrimidin-4-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-ethynyl-2-sulfanylidenepyrimidin-4-one;5-ethynyl-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]-2-sulfanylidenepyrimidin-4-one
CID 158896965
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
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
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)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 156804017
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cn([C@@H]2O[C@](F)(COP3(=O)OCc4ccccc4O3)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is BIRJMJVQWAKIBU-LAAREBKCSA-N. The full InChI is InChI=1S/C18H16FN2O8PS/c1-2-10-7-21(17(31)20-15(10)24)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.
What are the key properties of 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?
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 has a molecular weight of 470.37 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 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 is sourced from PubChem (CID 159011779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).