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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4aR,6R,7R,7aR)-6-(6-butanamido-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-7-yl butanoate
International Nonproprietary Names Click here for help
INN number INN
5288 bucladesine
Synonyms Click here for help
actosin | cyclic AMP dibutyrate | dbcAMP | dibutyryl cAMP
Database Links Click here for help
CAS Registry No. 362-74-3
ChEBI CHEBI:50095
ChEMBL Ligand CHEMBL485980
DrugCentral Ligand 415
GtoPdb PubChem SID 178102132
PubChem CID 9687
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Wikipedia Bucladesine