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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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