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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NC4=CC=CC=C4N3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCSC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C16H15BrN6O2S/c1-22-12-11(13(24)21-16(22)25)23(14(17)20-12)7-4-8-26-15-18-9-5-2-3-6-10(9)19-15/h2-3,5-6H,4,7-8H2,1H3,(H,18,19)(H,21,24,25)