8-cyclopentyltheophylline   

GtoPdb Ligand ID: 385

Abbreviated name: CPT
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 72.68
Molecular weight 248.13
XLogP 3.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cn1c2nc([nH]c2c(=O)n(c1=O)C)C1CCCC1
Isomeric SMILES Cn1c2nc([nH]c2c(=O)n(c1=O)C)C1CCCC1
InChI InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
InChI Key SCVHFRLUNIOSGI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione
Database Links
BindingDB Ligand 50004569
CAS Registry No. 35873-49-5
ChEMBL Ligand CHEMBL106265
GtoPdb PubChem SID 135650136
PubChem CID 1917
Search Google for chemical match using the InChIKey SCVHFRLUNIOSGI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SCVHFRLUNIOSGI
Search UniChem for chemical match using the InChIKey SCVHFRLUNIOSGI-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SCVHFRLUNIOSGI
Wikipedia 8-Cyclopentyl-1,3-dimethylxanthine

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