8-(1H-benzimidazol-2-ylsulfanyl)-7-[(E)-but-2-enyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(1H-benzimidazol-2-ylsulfanyl)-7-[(E)-but-2-enyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(1H-benzimidazol-2-ylsulfanyl)-7-[(E)-but-2-enyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1H-benzimidazol-2-ylthio)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(1H-benzimidazol-2-ylsulfanyl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione Traditional Name: 8-(1H-benzimidazol-2-ylthio)-7-[(E)-but-2-enyl]-3-methyl-xanthine Formula: C17H16N6O2S MolecularWeight: 368.41294

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC=CCN1C2=C(N=C1SC3=NC4=CC=CC=C4N3)N(C(=O)NC2=O)C

Isomeric SMILES

C/C=C/CN1C2=C(N=C1SC3=NC4=CC=CC=C4N3)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H16N6O2S/c1-3-4-9-23-12-13(22(2)16(25)21-14(12)24)20-17(23)26-15-18-10-7-5-6-8-11(10)19-15/h3-8H,9H2,1-2H3,(H,18,19)(H,21,24,25)/b4-3+