cyclopentyladenosine   Click here for help

GtoPdb Ligand ID: 380

Abbreviated name: CPA
Synonyms: N(6)-cyclopentyladenosine | N6-cyclopentyladenosine
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 8
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 125.55
Molecular weight 335.16
XLogP 0.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1ncnc2NC1CCCC1
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1
InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
InChI Key SQMWSBKSHWARHU-SDBHATRESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms Click here for help
N(6)-cyclopentyladenosine | N6-cyclopentyladenosine
Database Links Click here for help
BindingDB Ligand 50009523
CAS Registry No. 41552-82-3 (source: Scifinder)
ChEMBL Ligand CHEMBL68738
GtoPdb PubChem SID 135650148
PubChem CID 657378
RCSB PDB Ligand 3GU
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Tocris
N6-Cyclopentyladenosine
Cat. No. 1702