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

Systemtic Name: 7-[4-(1,3-benzoxazol-2-ylsulfanyl)butyl]-8-bromanyl-3-methyl-purine-2,6-dione Openeye Name: 7-[4-(1,3-benzoxazol-2-ylsulfanyl)butyl]-8-bromo-3-methyl-purine-2,6-dione CAS Name: 7-[4-(1,3-benzoxazol-2-ylthio)butyl]-8-bromo-3-methylpurine-2,6-dione IUPAC Name: 7-[4-(1,3-benzoxazol-2-ylsulfanyl)butyl]-8-bromo-3-methylpurine-2,6-dione Traditional Name: 7-[4-(1,3-benzoxazol-2-ylthio)butyl]-8-bromo-3-methyl-xanthine Formula: C17H16BrN5O3S MolecularWeight: 450.30964

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCCSC3=NC4=CC=CC=C4O3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCCCSC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C17H16BrN5O3S/c1-22-13-12(14(24)21-16(22)25)23(15(18)20-13)8-4-5-9-27-17-19-10-6-2-3-7-11(10)26-17/h2-3,6-7H,4-5,8-9H2,1H3,(H,21,24,25)