7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-bromanyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-bromanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-bromo-3-methyl-purine-2,6-dione CAS Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-8-bromo-3-methylpurine-2,6-dione IUPAC Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione Traditional Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-8-bromo-3-methyl-xanthine Formula: C15H13BrN6O2S MolecularWeight: 421.27172

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCSC3=NC4=CC=CC=C4N3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCSC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C15H13BrN6O2S/c1-21-11-10(12(23)20-15(21)24)22(13(16)19-11)6-7-25-14-17-8-4-2-3-5-9(8)18-14/h2-5H,6-7H2,1H3,(H,17,18)(H,20,23,24)