N6 benzyl-cAMP   Click here for help

GtoPdb Ligand ID: 5228

Synonyms: N6-benzyl cyclic AMP
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 150.66
Molecular weight 419.1
XLogP -0.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NCc1ccccc1
Isomeric SMILES O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NCc1ccccc1
InChI InChI=1S/C17H18N5O6P/c23-13-14-11(7-26-29(24,25)28-14)27-17(13)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23H,6-7H2,(H,24,25)(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChI Key GDDBIAMRTVTOBL-LSCFUAHRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4aR,6R,7R,7aS)-6-[6-(benzylamino)-9H-purin-9-yl]-2,7-dihydroxy-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-2-one
Synonyms Click here for help
N6-benzyl cyclic AMP
Database Links Click here for help
CAS Registry No. 32115-08-5
ChEMBL Ligand CHEMBL3142462
GtoPdb PubChem SID 178101912
PubChem CID 161733
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