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

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(3-oxidanylidenebutan-2-ylsulfanyl)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(1-methyl-2-oxo-propyl)sulfanyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(3-oxobutan-2-ylthio)purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-[(2-keto-1-methyl-propyl)thio]-3-methyl-xanthine Formula: C17H17BrN4O3S MolecularWeight: 437.31088

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

Isomeric SMILES

CC(C(=O)C)SC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C

InChI

InChI=1S/C17H17BrN4O3S/c1-9(23)10(2)26-17-19-14-13(15(24)20-16(25)21(14)3)22(17)8-11-5-4-6-12(18)7-11/h4-7,10H,8H2,1-3H3,(H,20,24,25)