GR79236   

GtoPdb Ligand ID: 3288

Synonyms: GR 79236 | N-[(1s,2s)-2-hydroxycyclopentyl adenosine
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 145.78
Molecular weight 351.15
XLogP -0.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1ncnc2NC1CCCC1O
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1CCC[C@@H]1O
InChI InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1
InChI Key GYWXTRVEUURNEW-TVDBPQCTSA-N
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Molecular structure representations generated using Open Babel