6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one

C14H16FNO5 — CID 118005021

IUPAC6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one
SMILESC#Cc1[nH]c(=O)c(C)c(F)c1[C@@H]1O[C@H](CO)C(O)[C@@H]1OC
InChIInChI=1S/C14H16FNO5/c1-4-7-9(10(15)6(2)14(19)16-7)12-13(20-3)11(18)8(5-17)21-12/h1,8,11-13,17-18H,5H2,2-3H3,(H,16,19)/t8-,11?,12+,13+/m1/s1
InChIKeyDANDOLFQTGUILK-VBIHNSJLSA-N
MW297.28 g/mol
LogP-0.39
Rot. Bonds3

About 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one

6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one (PubChem CID 118005021) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one
PubChem CID118005021
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one
SMILESC#Cc1[nH]c(=O)c(C)c(F)c1[C@@H]1O[C@H](CO)C(O)[C@@H]1OC
InChIInChI=1S/C14H16FNO5/c1-4-7-9(10(15)6(2)14(19)16-7)12-13(20-3)11(18)8(5-17)21-12/h1,8,11-13,17-18H,5H2,2-3H3,(H,16,19)/t8-,11?,12+,13+/m1/s1
InChIKeyDANDOLFQTGUILK-VBIHNSJLSA-N
XLogP-0.39
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluoro-3-methyl-6-prop-1-ynyl-1H-pyridin-2-one
CID 144823498
4-fluoro-5-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one
CID 123460212
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-difluoro-3-methyl-1H-pyridin-2-one
CID 123736213
4-fluoro-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004679
5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004947
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
CID 118004756
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
CID 123980983
[[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543200
6-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-pyrazin-2-one
CID 118005325
6-fluoro-5-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-pyrazin-2-one
CID 123136021
5-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 144823637
4-fluoro-5-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-pyridin-2-one
CID 144823813

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one?
The IUPAC name of 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one (CID 118005021) is 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one is C#Cc1[nH]c(=O)c(C)c(F)c1[C@@H]1O[C@H](CO)C(O)[C@@H]1OC.
What is the InChIKey of 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one?
The InChIKey is DANDOLFQTGUILK-VBIHNSJLSA-N. The full InChI is InChI=1S/C14H16FNO5/c1-4-7-9(10(15)6(2)14(19)16-7)12-13(20-3)11(18)8(5-17)21-12/h1,8,11-13,17-18H,5H2,2-3H3,(H,16,19)/t8-,11?,12+,13+/m1/s1.
What are the key properties of 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one?
6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one has a molecular weight of 297.28 g/mol, XLogP of -0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 118005021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).