Structural Complex
Chemical ID: WUT
IUPAC Name: 9~{H}-purine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ncc2nc[nH]c2n1
InChI: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChI Key: KDCGOANMDULRCW-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C5 H4 N4
Molecular weight: 120.112
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 0
Heavy Atoms: 9
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 9~{H}-purine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKey InChI 1.06 KDCGOANMDULRCW-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [nH]1cnc2cncnc12
SMILES CACTVS 3.385 [nH]1cnc2cncnc12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c2c([nH]cn2)ncn1
SMILES OpenEye OEToolkits 2.0.7 c1c2c([nH]cn2)ncn1
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL302239
PubChem 1044
ChEBI CHEBI:17258,CHEBI:35586,CHEBI:35588,CHEBI:35589
SureChEMBL 16858279,29365913,29456595,3157,3158,711182
HMDB HMDB0001366
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