Molecule ID: 71464576

IUPAC Name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-methylbut-2-enylamino)-1H-purine-2-thione

Description: The molecule is a nucleoside analogue in which an adenosine residue has been modified by substitution at C-2 by a mercapto (sulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It is a nucleoside analogue and an aryl thiol. It derives from an adenosine.

SMILES: CC(C)=CCNc1nc(S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

SELFIES: [C][C][Branch1][C][C][=C][C][N][C][=N][C][Branch1][C][S][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]

InChI: InChI=1S/C15H21N5O4S/c1-7(2)3-4-16-12-9-13(19-15(25)18-12)20(6-17-9)14-11(23)10(22)8(5-21)24-14/h3,6,8,10-11,14,21-23H,4-5H2,1-2H3,(H2,16,18,19,25)/t8-,10-,11-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: -0.2