bohemine   

GtoPdb Ligand ID: 5938

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 87.89
Molecular weight 340.2
XLogP 3.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCCNc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C
Isomeric SMILES OCCCNc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)
InChI Key OPQGFIAVPSXOBO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
Database Links
CAS Registry No. 189232-42-6
ChEMBL Ligand CHEMBL83980
GtoPdb PubChem SID 178102561
PubChem CID 2422
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