CSC   

GtoPdb Ligand ID: 5609

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 61.82
Molecular weight 330.09
XLogP 4.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1cccc(c1)C=Cc1nc2c(n1C)c(=O)n(c(=O)n2C)C
Isomeric SMILES Clc1cccc(c1)/C=C/c1nc2c(n1C)c(=O)n(c(=O)n2C)C
InChI InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
InChI Key WBWFIUAVMCNYPG-BQYQJAHWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
8-[2-(3-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Database Links
CAS Registry No. 147700-11-6 (source: SciFinder)
ChEMBL Ligand CHEMBL26138
GtoPdb PubChem SID 178102243
PubChem CID 5353365
Search Google for chemical match using the InChIKey WBWFIUAVMCNYPG-BQYQJAHWSA-N
Search Google for chemicals with the same backbone WBWFIUAVMCNYPG
Search UniChem for chemical match using the InChIKey WBWFIUAVMCNYPG-BQYQJAHWSA-N
Search UniChem for chemicals with the same backbone WBWFIUAVMCNYPG

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