hypoxanthine   Click here for help

GtoPdb Ligand ID: 4555

PDB Ligand
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 74.43
Molecular weight 136.04
XLogP 1.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=c1nc[nH]c2c1[nH]cn2
Isomeric SMILES O=c1nc[nH]c2c1[nH]cn2
InChI InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChI Key FDGQSTZJBFJUBT-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
6,7-dihydro-3H-purin-6-one
Database Links Click here for help
CAS Registry No. 68-94-0 (source: Scifinder)
ChEBI CHEBI:17368
ChEMBL Ligand CHEMBL1427
DrugBank Ligand DB04076
GtoPdb PubChem SID 178101276
PubChem CID 790
RCSB PDB Ligand HPA
Search Google for chemical match using the InChIKey FDGQSTZJBFJUBT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FDGQSTZJBFJUBT
Search UniChem for chemical match using the InChIKey FDGQSTZJBFJUBT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FDGQSTZJBFJUBT
Wikipedia Hypoxanthine