bucladesine   Click here for help

GtoPdb Ligand ID: 5485

Synonyms: actosin | cyclic AMP dibutyrate | dbcAMP | dibutyryl cAMP
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 173.8
Molecular weight 469.14
XLogP -0.03
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC
Isomeric SMILES CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC
InChI InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1
InChI Key CJGYSWNGNKCJSB-YVLZZHOMSA-N
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Molecular structure representations generated using Open Babel