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

Systemtic Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-bromanyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[2-(1H-benzimidazol-2-ylthio)ethyl]-8-bromo-1,3-dimethyl-xanthine Formula: C16H15BrN6O2S MolecularWeight: 435.2983

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NC4=CC=CC=C4N3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C16H15BrN6O2S/c1-21-12-11(13(24)22(2)16(21)25)23(14(17)20-12)7-8-26-15-18-9-5-3-4-6-10(9)19-15/h3-6H,7-8H2,1-2H3,(H,18,19)