[125I]AB-MECA   Click here for help

GtoPdb Ligand ID: 436

Synonyms: [125I]-AB-MECA | [125I]5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-oxolane-2-carboxamide | [125I]N(6)-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide
 Ligand is labelled  Ligand is radioactive
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 5
Rotatable bonds 6
Topological polar surface area 160.44
Molecular weight 525.06
XLogP 1.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(c(c1)I)N
Isomeric SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(c(c1)[125I])N
InChI InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1/i19-2
InChI Key LOGOEBMHHXYBID-WBKNRDRNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3S,4R,5R)-5-[6-({[4-amino-3-(125I)iodophenyl]methyl}amino)-9H-purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Synonyms Click here for help
[125I]-AB-MECA | [125I]5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-oxolane-2-carboxamide | [125I]N(6)-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide
Database Links Click here for help
GtoPdb PubChem SID 135651100
PubChem CID 73754993
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