Marvin  04261312152D          

 29 32  0  0  1  0            999 V2000
   10.2670   -4.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2670   -5.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5526   -6.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524   -7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2670   -7.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   -7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   -6.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -5.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2511   -6.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -7.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0211   -8.0872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5360   -8.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209   -9.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7659  -10.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3181  -10.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -9.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4731   -9.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -8.3419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4731   -7.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9590  -10.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041  -11.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5526   -4.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236   -4.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4092   -4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4092   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236   -6.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -4.5724    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 28 23  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <ID>
CHEBI:73286

> <NAME>
3-iodobenzyl-5'-N-methylcarboxamidoadenosine

> <DEFINITION>
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.

> <STAR>
3

> <SYNONYM>
N(6)-(3-iodobenzyl)-5'-N-methylcarboxamidoadenosine; N(6)-(3-iodo-benzyl)adenosine-5'-N-methyluronamide; IB-MECA; CF-101; CF 101; 3-IB-Meca; 1-Deoxy-1-(6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-N-methyl-beta-D-ribofuranuronamide

> <IUPAC_NAME>
(2S,3S,4R,5R)-5-{6-[(3-iodobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide

> <FORMULA>
C18H19IN6O4

> <MASS>
510.28570

> <MONOISOTOPIC_MASS>
510.05125

> <CHARGE>
0

> <SMILES>
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12

> <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

> <CAS_REGISTRY_NUMBER>
152918-18-8

> <REAXYS_REGISTRY_NUMBER>
6831623

> <CHEMIDPLUS>
152918-18-8

> <PUBMED_CITATION>
23088669; 23098658; 23454010; 23597562

$$$$