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

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-(2-chloroethylsulfanyl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-(2-chloroethylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(2-chloroethylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(2-chloroethylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(2-chloroethylthio)-3-methyl-xanthine Formula: C15H14BrClN4O2S MolecularWeight: 429.71926

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H14BrClN4O2S/c1-20-12-11(13(22)19-14(20)23)21(15(18-12)24-6-5-17)8-9-3-2-4-10(16)7-9/h2-4,7H,5-6,8H2,1H3,(H,19,22,23)