1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione

C17H24N4O3 — CID 145188786

IUPAC1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1(CCC3CCC3)COC1)c(=O)n2C
InChIInChI=1S/C17H24N4O3/c1-19-11-18-14-13(19)15(22)21(16(23)20(14)2)8-17(9-24-10-17)7-6-12-4-3-5-12/h11-12H,3-10H2,1-2H3
InChIKeyQAAIQMWOURSQBY-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.03
Rot. Bonds5

About 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione

1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 145188786) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID145188786
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1(CCC3CCC3)COC1)c(=O)n2C
InChIInChI=1S/C17H24N4O3/c1-19-11-18-14-13(19)15(22)21(16(23)20(14)2)8-17(9-24-10-17)7-6-12-4-3-5-12/h11-12H,3-10H2,1-2H3
InChIKeyQAAIQMWOURSQBY-UHFFFAOYSA-N
XLogP1.03
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
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-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 54563322
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
3,7-dimethyl-1-[3-(2-methylpiperidin-1-yl)propyl]purine-2,6-dione
CID 56810324
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 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione (CID 145188786) is 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC1(CCC3CCC3)COC1)c(=O)n2C.
What is the InChIKey of 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is QAAIQMWOURSQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-19-11-18-14-13(19)15(22)21(16(23)20(14)2)8-17(9-24-10-17)7-6-12-4-3-5-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione?
1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 332.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 145188786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).