xanthine   

GtoPdb Ligand ID: 4557

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 0
Topological polar surface area 94.4
Molecular weight 152.03
XLogP 0.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=c1[nH]c(=O)c2c([nH]1)nc[nH]2
Isomeric SMILES O=c1[nH]c(=O)c2c([nH]1)nc[nH]2
InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChI Key LRFVTYWOQMYALW-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
3,7-dihydropurine-2,6-dione
Database Links
CAS Registry No. 69-89-6 (source: Scifinder)
ChEBI CHEBI:15318
ChEMBL Ligand CHEMBL1424
DrugBank Ligand DB02134
GtoPdb PubChem SID 178101278
PubChem CID 1188
RCSB PDB Ligand XAN
Search Google for chemical match using the InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LRFVTYWOQMYALW
Search UniChem for chemical match using the InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LRFVTYWOQMYALW
Wikipedia Xanthine