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GtoPdb Ligand ID: 444

Synonyms: 1,3-diallyl-8-cyclohexylxanthine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 72.68
Molecular weight 314.17
XLogP 4.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCn1c2nc([nH]c2c(=O)n(c1=O)CC=C)C1CCCCC1
Isomeric SMILES C=CCn1c2nc([nH]c2c(=O)n(c1=O)CC=C)C1CCCCC1
InChI InChI=1S/C17H22N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h3-4,12H,1-2,5-11H2,(H,18,19)
InChI Key JPIQZRAYPNKFEI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-cyclohexyl-1,3-di(prop-2-enyl)-7H-purine-2,6-dione
Synonyms Click here for help
1,3-diallyl-8-cyclohexylxanthine
Database Links Click here for help
GtoPdb PubChem SID 135650162
PubChem CID 9926882
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