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IB MECA

CAT: 0926-NI10756-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-NI10756-02Size:5 mg
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CAS Number
152918-18-8
Synonyms
1-Deoxy-1-[6-[ ((3-iodophenyl) methyl) amino]-9H-purin-9-yl]-N-methyl-β-D-ribofuranuronamide; N (6) - (3-Iodobenzyl) -5'-N-methylcarboxamido adenosine
MDL Number
MFCD00671785
Smiles
CNC (=O) [C@@H]1[C@H] ([C@H] ([C@@H] (O1) N2C=NC3=C (N=CN=C32) NCC4=CC (=CC=C4) I) O) O
Molecular Formula
C18H19IN6O4
Molecular Weight
510.29 g/mol
Controlled
No

Chemical Information

IB-Meca

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.

CAS Number152918-18-8
PubChem CID123683
IUPAC Name(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
Molecular FormulaC18H19IN6O4
Molecular Weight510.3
XLogP0.9
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity589
SMILES
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O
InChI
InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
InChIKey
HUJXGQILHAUCCV-MOROJQBDSA-N
Chemical Structure
2D Structure
2D structure of IB-Meca
CAS: 152918-18-8
CID: 123683
Formula: C18H19IN6O4
MW: 510.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.3
XLogP30.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass510.05125
Monoisotopic Mass510.05125
Topological Polar Surface Area134 Ų
Heavy Atom Count29
Formal Charge0
Complexity589
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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