1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione

C12H9FN2O6 — CID 123843202

IUPAC1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione
SMILESC#CC12OCOC13C(O)C3(F)OC2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H9FN2O6/c1-2-10-8(15-4-3-6(16)14-9(15)18)21-12(13)7(17)11(10,12)20-5-19-10/h1,3-4,7-8,17H,5H2,(H,14,16,18)
InChIKeyIZAWWOQREYOSMX-UHFFFAOYSA-N
MW296.21 g/mol
LogP-1.78
Rot. Bonds1

About 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione

1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione (PubChem CID 123843202) has the molecular formula C12H9FN2O6 and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione
PubChem CID123843202
Molecular FormulaC12H9FN2O6
Molecular Weight296.21 g/mol
Exact Mass296.04
IUPAC Name1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione
SMILESC#CC12OCOC13C(O)C3(F)OC2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H9FN2O6/c1-2-10-8(15-4-3-6(16)14-9(15)18)21-12(13)7(17)11(10,12)20-5-19-10/h1,3-4,7-8,17H,5H2,(H,14,16,18)
InChIKeyIZAWWOQREYOSMX-UHFFFAOYSA-N
XLogP-1.78
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrimidine-2,4-dione
CID 129152338
1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126512692
1-[(2R,3R,4R)-3-ethynyl-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 90247969
1-[(2R,3R,4S,5S)-5-ethyl-3,5-difluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163602182
1-[(2R,3S,4S,5R)-3-ethynyl-3,5-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 90251544
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126723732
1-[(1R,3R,5R)-4,4-difluoro-1-(fluoromethyl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidine-2,4-dione
CID 129150110
1-[(2R,3R,4S,5S)-5-ethyl-5-fluoro-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 163548006
[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123940169
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 56959461
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
1-[(2S,5S)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123452289

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione (CID 123843202) is 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione is C#CC12OCOC13C(O)C3(F)OC2n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione?
The InChIKey is IZAWWOQREYOSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O6/c1-2-10-8(15-4-3-6(16)14-9(15)18)21-12(13)7(17)11(10,12)20-5-19-10/h1,3-4,7-8,17H,5H2,(H,14,16,18).
What are the key properties of 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione?
1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione has a molecular weight of 296.21 g/mol, XLogP of -1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethynyl-3-fluoro-2-hydroxy-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 123843202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).