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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC=C)CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC=C)CC3=CC(=CC=C3)Br

InChI

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