2-[(3-bromophenyl)methylsulfanyl]-3,7-dimethyl-9H-purine-6,8-dione

Systemtic Name: 2-[(3-bromophenyl)methylsulfanyl]-3,7-dimethyl-9H-purine-6,8-dione Openeye Name: 2-[(3-bromophenyl)methylsulfanyl]-3,7-dimethyl-9H-purine-6,8-dione CAS Name: 2-[(3-bromophenyl)methylthio]-3,7-dimethyl-9H-purine-6,8-dione IUPAC Name: 2-[(3-bromophenyl)methylsulfanyl]-3,7-dimethyl-9H-purine-6,8-dione Traditional Name: 2-[(3-bromobenzyl)thio]-3,7-dimethyl-9H-purine-6,8-quinone Formula: C14H13BrN4O2S MolecularWeight: 381.24762

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(NC1=O)N(C(=NC2=O)SCC3=CC(=CC=C3)Br)C

Isomeric SMILES

CN1C2=C(NC1=O)N(C(=NC2=O)SCC3=CC(=CC=C3)Br)C

InChI

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