8-pCPT-2'-O-Me-cAMP   Click here for help

GtoPdb Ligand ID: 5172

Synonyms: 8CPT-2MecAMP | CPT-2'OMe-cAMP
PDB Ligand
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 2
Rotatable bonds 4
Topological polar surface area 178.95
Molecular weight 485.03
XLogP 0.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1C2OP(=O)(O)OCC2OC1n1c(Sc2ccc(cc2)Cl)nc2c1ncnc2N
Isomeric SMILES CO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(Sc2ccc(cc2)Cl)nc2c1ncnc2N
InChI InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChI Key BCGHHRAUZWOTNH-XNIJJKJLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-(4-chlorophenyl)sulfanyl-9-[(1R,6R,8R,9R)-3-hydroxy-9-methoxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]purin-6-amine
Synonyms Click here for help
8CPT-2MecAMP | CPT-2'OMe-cAMP
Database Links Click here for help
CAS Registry No. 510774-50-2
ChEMBL Ligand CHEMBL397985
GtoPdb PubChem SID 178101862
PubChem CID 9913268
RCSB PDB Ligand H07
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