3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione CAS Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-3-methyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]xanthine Formula: C12H13N7O2S MolecularWeight: 319.34232

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=NC3=C(N2CC=C)C(=O)NC(=O)N3C

Isomeric SMILES

CN1C=NN=C1SC2=NC3=C(N2CC=C)C(=O)NC(=O)N3C

InChI

InChI=1S/C12H13N7O2S/c1-4-5-19-7-8(18(3)10(21)15-9(7)20)14-11(19)22-12-16-13-6-17(12)2/h4,6H,1,5H2,2-3H3,(H,15,20,21)