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

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(2-oxidanylpropylsulfanyl)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-8-(2-hydroxypropylthio)-3-methyl-xanthine Formula: C16H17BrN4O3S MolecularWeight: 425.30018

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C)O

Isomeric SMILES

CC(CSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C)O

InChI

InChI=1S/C16H17BrN4O3S/c1-9(22)8-25-16-18-13-12(14(23)19-15(24)20(13)2)21(16)7-10-4-3-5-11(17)6-10/h3-6,9,22H,7-8H2,1-2H3,(H,19,23,24)