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

Systemtic Name: 3-[(3-bromophenyl)methyl]-8-(2-hydroxyethylsulfanyl)-7-methyl-purine-2,6-dione Openeye Name: 3-[(3-bromophenyl)methyl]-8-(2-hydroxyethylsulfanyl)-7-methyl-purine-2,6-dione CAS Name: 3-[(3-bromophenyl)methyl]-8-(2-hydroxyethylthio)-7-methylpurine-2,6-dione IUPAC Name: 3-[(3-bromophenyl)methyl]-8-(2-hydroxyethylsulfanyl)-7-methylpurine-2,6-dione Traditional Name: 3-(3-bromobenzyl)-8-(2-hydroxyethylthio)-7-methyl-xanthine Formula: C15H15BrN4O3S MolecularWeight: 411.2736

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCCO)N(C(=O)NC2=O)CC3=CC(=CC=C3)Br

Isomeric SMILES

CN1C2=C(N=C1SCCO)N(C(=O)NC2=O)CC3=CC(=CC=C3)Br

InChI

InChI=1S/C15H15BrN4O3S/c1-19-11-12(17-15(19)24-6-5-21)20(14(23)18-13(11)22)8-9-3-2-4-10(16)7-9/h2-4,7,21H,5-6,8H2,1H3,(H,18,22,23)