3-[(3-bromophenyl)methyl]-7-methyl-8-prop-2-enylsulfanyl-purine-2,6-dione

Systemtic Name: 3-[(3-bromophenyl)methyl]-7-methyl-8-prop-2-enylsulfanyl-purine-2,6-dione Openeye Name: 8-allylsulfanyl-3-[(3-bromophenyl)methyl]-7-methyl-purine-2,6-dione CAS Name: 3-[(3-bromophenyl)methyl]-7-methyl-8-(prop-2-enylthio)purine-2,6-dione IUPAC Name: 3-[(3-bromophenyl)methyl]-7-methyl-8-prop-2-enylsulfanylpurine-2,6-dione Traditional Name: 8-(allylthio)-3-(3-bromobenzyl)-7-methyl-xanthine Formula: C16H15BrN4O2S MolecularWeight: 407.2849

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC=C)N(C(=O)NC2=O)CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C2=C(N=C1SCC=C)N(C(=O)NC2=O)CC3=CC(=CC=C3)Br

InChI

InChI=1S/C16H15BrN4O2S/c1-3-7-24-16-18-13-12(20(16)2)14(22)19-15(23)21(13)9-10-5-4-6-11(17)8-10/h3-6,8H,1,7,9H2,2H3,(H,19,22,23)