IB-MECA
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
Molecular Identity
IB-MECA
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
PubChem CID: 123683
3-iodobenzyl-5'-N-methylcarboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodobenzyl group. It has a role as an adenosine A3 receptor agonist. It is a member of adenosines, a monocarboxylic acid amide and an organoiodine compound. It is functionally related to an adenosine.
2D Structure
Properties
C18H19IN6O4
Molecular Formula
510.30
Molecular Weight
g/mol
510.0512
Exact Mass
Da
0.9
XLogP
Drug-like (Lipinski: < 5)
134
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
8
H-Bond Acceptors
589
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
IB-MECApiclidenoson152918-18-8CF-1013-IB-MecaN(6)-IbamuCF 101N(6)-(3-iodobenzyl)-5'-N-methylcarboxamidoadenosineN(6)-(3-Iodobenzyl)adenosine-5'-N-methyluronamide30679UMI0N(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamideALB-7208SI-615beta-D-Ribofuranuronamide, 1-deoxy-1-(6-(((3-iodophenyl)methyl)amo)-9H-purin-9-yl)-N-methyl-piclidenosonum
Data from PubChem (NCBI)
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