2-chloroadenosine   

GtoPdb Ligand ID: 372

Synonyms: 2Cl-Ado | CADO
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 139.54
Molecular weight 301.06
XLogP -0.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1nc(Cl)nc2N
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2N
InChI InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
InChI Key BIXYYZIIJIXVFW-UUOKFMHZSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms
2Cl-Ado | CADO
Database Links
BindingDB Ligand 50335299
CAS Registry No. 146-77-0 (source: Scifinder)
ChEMBL Ligand CHEMBL285819
GtoPdb PubChem SID 135651395
PubChem CID 8974
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Tocris
2-Chloroadenosine
Cat. No. 3136