7-[4-(1H-benzimidazol-2-ylsulfanyl)butyl]-8-bromanyl-3-methyl-purine-2,6-dione

Systemtic Name: 7-[4-(1H-benzimidazol-2-ylsulfanyl)butyl]-8-bromanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[4-(1H-benzimidazol-2-ylsulfanyl)butyl]-8-bromo-3-methyl-purine-2,6-dione CAS Name: 7-[4-(1H-benzimidazol-2-ylthio)butyl]-8-bromo-3-methylpurine-2,6-dione IUPAC Name: 7-[4-(1H-benzimidazol-2-ylsulfanyl)butyl]-8-bromo-3-methylpurine-2,6-dione Traditional Name: 7-[4-(1H-benzimidazol-2-ylthio)butyl]-8-bromo-3-methyl-xanthine Formula: C17H17BrN6O2S MolecularWeight: 449.32488

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCCSC3=NC4=CC=CC=C4N3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCCSC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C17H17BrN6O2S/c1-23-13-12(14(25)22-17(23)26)24(15(18)21-13)8-4-5-9-27-16-19-10-6-2-3-7-11(10)20-16/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20)(H,22,25,26)