8-[(3-bromophenyl)methylsulfanyl]-3,7-dimethyl-purine-2,6-dione

Systemtic Name: 8-[(3-bromophenyl)methylsulfanyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 8-[(3-bromophenyl)methylsulfanyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 8-[(3-bromophenyl)methylthio]-3,7-dimethylpurine-2,6-dione IUPAC Name: 8-[(3-bromophenyl)methylsulfanyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 8-[(3-bromobenzyl)thio]-3,7-dimethyl-xanthine Formula: C14H13BrN4O2S MolecularWeight: 381.24762

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC3=CC(=CC=C3)Br)N(C(=O)NC2=O)C

Isomeric SMILES

CN1C2=C(N=C1SCC3=CC(=CC=C3)Br)N(C(=O)NC2=O)C

InChI

InChI=1S/C14H13BrN4O2S/c1-18-10-11(19(2)13(21)17-12(10)20)16-14(18)22-7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3,(H,17,20,21)