3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione

C14H13F3N4O3 — CID 130333203

IUPAC3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione
SMILESC#Cn1c(=O)n(CC2CC(O)(C(F)(F)F)C2)c(=O)c2c1ncn2C
InChIInChI=1S/C14H13F3N4O3/c1-3-20-10-9(19(2)7-18-10)11(22)21(12(20)23)6-8-4-13(24,5-8)14(15,16)17/h1,7-8,24H,4-6H2,2H3
InChIKeyCPWPLHGSMMXWNE-UHFFFAOYSA-N
MW342.28 g/mol
LogP0.04
Rot. Bonds2

About 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione

3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione (PubChem CID 130333203) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione
PubChem CID130333203
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione
SMILESC#Cn1c(=O)n(CC2CC(O)(C(F)(F)F)C2)c(=O)c2c1ncn2C
InChIInChI=1S/C14H13F3N4O3/c1-3-20-10-9(19(2)7-18-10)11(22)21(12(20)23)6-8-4-13(24,5-8)14(15,16)17/h1,7-8,24H,4-6H2,2H3
InChIKeyCPWPLHGSMMXWNE-UHFFFAOYSA-N
XLogP0.04
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 121279253
1-[[(1R,3S)-3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 141439483
1-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclobutyl]methyl]-3,7-dimethylpurine-2,6-dione;1-(trifluoromethyl)cyclopentan-1-ol;1,3,7-trimethylpurine-2,6-dione
CID 145301431
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 161496424
1-[(4-acetylcyclohexyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]purine-2,6-dione
CID 158889283
ethane;1-[[5-hydroxy-5-(trifluoromethyl)oxan-2-yl]methyl]-3-methyl-7-propylpurine-2,6-dione
CID 145057929
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
3-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]cyclobutane-1-carboxylic acid
CID 175025506

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione (CID 130333203) is 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione is C#Cn1c(=O)n(CC2CC(O)(C(F)(F)F)C2)c(=O)c2c1ncn2C.
What is the InChIKey of 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione?
The InChIKey is CPWPLHGSMMXWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-3-20-10-9(19(2)7-18-10)11(22)21(12(20)23)6-8-4-13(24,5-8)14(15,16)17/h1,7-8,24H,4-6H2,2H3.
What are the key properties of 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione?
3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione has a molecular weight of 342.28 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 130333203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).