Molecule ID: 10041129

IUPAC Name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol

Description: The molecule is a thioadenosine that is adenosine with the hydroxy group at C-5' substituted with an ethylthio (ethylsulfanyl) group. It has a role as a metabolite. It derives from an adenosine.

SMILES: CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 0.1