Molecule ID: 70976

IUPAC Name: 6-methylsulfanyl-7H-purin-2-amine

Description: The molecule is a metabolite of thioguanine, a drug used in cancer chemotherapy. It has a role as a human xenobiotic metabolite. It is a member of 2-aminopurines and a thiopurine. It derives from a tioguanine.

SMILES: CSc1nc(=N)[nH]c2[nH]cnc12

SELFIES: [C][S][C][=N][C][=Branch1][C][=N][NH1][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1]

InChI: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 0.3