WRC-0571   

GtoPdb Ligand ID: 8419

Compound class: Synthetic organic
Comment: This ligand is represented in PubChem by CID 9902054 which does not include specification of chirality.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 79.1
Molecular weight 330.22
XLogP 2.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC1CC2CC1CC2Nc1ncnc2c1nc(n2C)N(C(C)C)C
Isomeric SMILES OC1CC2CC1C[C@H]2Nc1ncnc2c1nc(n2C)N(C(C)C)C
InChI InChI=1S/C17H26N6O/c1-9(2)22(3)17-21-14-15(18-8-19-16(14)23(17)4)20-12-6-11-5-10(12)7-13(11)24/h8-13,24H,5-7H2,1-4H3,(H,18,19,20)/t10?,11?,12-,13?/m1/s1
InChI Key FTVZUYADPTUEKI-AYNROABZSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-[[9-methyl-8-[methyl(propan-2-yl)amino]purin-6-yl]amino]bicyclo[2.2.1]heptan-2-ol
Comments
This ligand is represented in PubChem by CID 9902054 which does not include specification of chirality.
Database Links
GtoPdb PubChem SID 252166629
PubChem CID 91827359
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