Molecule ID: 53477660

IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(Z)-4-hydroxy-3-methylbut-2-enyl]amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol

Description: The molecule is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group. It derives from an adenosine.

SMILES: CSc1nc(NC/C=C(/C)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

SELFIES: [C][S][C][=N][C][Branch1][#Branch2][N][C][/C][=C][Branch1][C][/C][C][O][=C][N][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][=C][=N][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C16H23N5O5S/c1-8(5-22)3-4-17-13-10-14(20-16(19-13)27-2)21(7-18-10)15-12(25)11(24)9(6-23)26-15/h3,7,9,11-12,15,22-25H,4-6H2,1-2H3,(H,17,19,20)/b8-3-/t9-,11-,12-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: 0.7