MRS7469   

GtoPdb Ligand ID: 10235

Compound class: Synthetic organic
Comment: Selective A1 receptor agonist.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 116.32
Molecular weight 433.19
XLogP 3.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC12CC2C(C(C1O)O)n1cnc2c1nc(Cl)nc2NC(C1CCC1)C1CCC1
Isomeric SMILES OC[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NC(C1CCC1)C1CCC1
InChI InChI=1S/C21H28ClN5O3/c22-20-25-18(24-13(10-3-1-4-10)11-5-2-6-11)14-19(26-20)27(9-23-14)15-12-7-21(12,8-28)17(30)16(15)29/h9-13,15-17,28-30H,1-8H2,(H,24,25,26)/t12-,15-,16+,17+,21+/m1/s1
InChI Key KATPAPFGRPJUHJ-MXKWNSRKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1R,2R,3S,4R,5S)-4-{2-chloro-6-[(dicyclobutylmethyl)amino]-9H-purin-9-yl}-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
Database Links
GtoPdb PubChem SID 381744917
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