guanine   Click here for help

GtoPdb Ligand ID: 4556

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 0
Topological polar surface area 100.45
Molecular weight 151.05
XLogP -0.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1[nH]c(=O)c2c(n1)[nH]cn2
Isomeric SMILES Nc1[nH]c(=O)c2c(n1)[nH]cn2
InChI InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChI Key UYTPUPDQBNUYGX-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
2-amino-6,9-dihydro-1H-purin-6-one
Database Links Click here for help
CAS Registry No. 73-40-5 (source: Scifinder)
ChEBI CHEBI:16235
ChEMBL Ligand CHEMBL219568
DrugBank Ligand DB02377
GtoPdb PubChem SID 178101277
PubChem CID 764
RCSB PDB Ligand GUN
Search Google for chemical match using the InChIKey UYTPUPDQBNUYGX-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey UYTPUPDQBNUYGX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UYTPUPDQBNUYGX
Wikipedia Guanine