Molecule ID: 9958472

IUPAC Name: (2S,3S,4R,5R)-5-[6-[(4-amino-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

Description: The molecule 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-iodo-4-aminobenzyl group. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine.

SMILES: CN=C(O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O

SELFIES: [C][N][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring1][P][N][C][=N][C][=C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][I][=C][Ring1][Branch2][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]

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

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: 0.2