binodenoson   Click here for help

GtoPdb Ligand ID: 5595

Synonyms: WRC-0470
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 5
Topological polar surface area 163.93
Molecular weight 391.2
XLogP 2.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1nc(NN=CC1CCCCC1)nc2N
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N/N=C/C1CCCCC1)nc2N
InChI InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1
InChI Key XJFMHMFFBSOEPR-DNZQAUTHSA-N

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