7-[(3-bromophenyl)methyl]-8-(4-chloranylbutylsulfanyl)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-8-(4-chloranylbutylsulfanyl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-(4-chlorobutylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(4-chlorobutylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(4-chlorobutylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(4-chlorobutylthio)-3-methyl-xanthine Formula: C17H18BrClN4O2S MolecularWeight: 457.77242

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H18BrClN4O2S/c1-22-14-13(15(24)21-16(22)25)23(10-11-5-4-6-12(18)9-11)17(20-14)26-8-3-2-7-19/h4-6,9H,2-3,7-8,10H2,1H3,(H,21,24,25)