adenine   

GtoPdb Ligand ID: 4788

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 80.48
Molecular weight 135.05
XLogP -0.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1ncnc2c1[nH]cn2
Isomeric SMILES Nc1ncnc2c1[nH]cn2
InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChI Key GFFGJBXGBJISGV-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
7H-purin-6-amine
Database Links
CAS Registry No. 73-24-5 (source: Scifinder)
ChEBI CHEBI:16708
ChEMBL Ligand CHEMBL226345
DrugBank Ligand DB00173
DrugCentral Ligand 89
GtoPdb PubChem SID 178101490
PubChem CID 190
RCSB PDB Ligand ADE
Search Google for chemical match using the InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GFFGJBXGBJISGV
Search UniChem for chemical match using the InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GFFGJBXGBJISGV
Wikipedia Adenine