8-(2-bromoethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-(2-bromoethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(2-bromoethylsulfanyl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(2-bromoethylthio)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(2-bromoethylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(2-bromoethylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C16H17BrN4O2S MolecularWeight: 409.30078

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCBr)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCCBr)N(C(=O)NC3=O)C

InChI

InChI=1S/C16H17BrN4O2S/c1-10-4-3-5-11(8-10)9-21-12-13(18-16(21)24-7-6-17)20(2)15(23)19-14(12)22/h3-5,8H,6-7,9H2,1-2H3,(H,19,22,23)