evodenoson   

GtoPdb Ligand ID: 5594

Synonyms: ATL 313 | ATL-313
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 177.95
Molecular weight 499.22
XLogP 0.64
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)N1CCC(CC1)CC#Cc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)C(=O)NC1CC1
Isomeric SMILES COC(=O)N1CCC(CC1)CC#Cc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C(=O)NC1CC1
InChI InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1
InChI Key SQJXTUJMBYVDBB-RQXXJAGISA-N
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Molecular structure representations generated using Open Babel