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

Systemtic Name: 8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-7-[(E)-3-chloranylbut-2-enyl]-3-methyl-purine-2,6-dione Openeye Name: 8-[2-(4-bromophenyl)-2-oxo-ethyl]sulfanyl-7-[(E)-3-chlorobut-2-enyl]-3-methyl-purine-2,6-dione CAS Name: 8-[[2-(4-bromophenyl)-2-oxoethyl]thio]-7-[(E)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-7-[(E)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione Traditional Name: 8-[[2-(4-bromophenyl)-2-keto-ethyl]thio]-7-[(E)-3-chlorobut-2-enyl]-3-methyl-xanthine Formula: C18H16BrClN4O3S MolecularWeight: 483.76664

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Br)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Br)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C18H16BrClN4O3S/c1-10(20)7-8-24-14-15(23(2)17(27)22-16(14)26)21-18(24)28-9-13(25)11-3-5-12(19)6-4-11/h3-7H,8-9H2,1-2H3,(H,22,26,27)/b10-7+