8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-7-hexyl-3-methyl-purine-2,6-dione

Systemtic Name: 8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-7-hexyl-3-methyl-purine-2,6-dione Openeye Name: 8-[2-(4-bromophenyl)-2-oxo-ethyl]sulfanyl-7-hexyl-3-methyl-purine-2,6-dione CAS Name: 8-[[2-(4-bromophenyl)-2-oxoethyl]thio]-7-hexyl-3-methylpurine-2,6-dione IUPAC Name: 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione Traditional Name: 8-[[2-(4-bromophenyl)-2-keto-ethyl]thio]-7-hexyl-3-methyl-xanthine Formula: C20H23BrN4O3S MolecularWeight: 479.39062

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Br)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Br)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H23BrN4O3S/c1-3-4-5-6-11-25-16-17(24(2)19(28)23-18(16)27)22-20(25)29-12-15(26)13-7-9-14(21)10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,23,27,28)