Cl-IB-MECA   

GtoPdb Ligand ID: 457

Synonyms: 2Cl-IB-MECA
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 134.42
Molecular weight 544.01
XLogP 2.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I
Isomeric SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I
InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
InChI Key IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Synonyms
2Cl-IB-MECA
Database Links
BindingDB Ligand 21221
CAS Registry No. 163042-96-4 (source: Scifinder)
ChEMBL Ligand CHEMBL431733
GtoPdb PubChem SID 135650107
PubChem CID 3035850
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Tocris
2-Cl-IB-MECA
Cat. No. 1104