8-(2-bromoethylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione

Systemtic Name: 8-(2-bromoethylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-(2-bromoethylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(2-bromoethylthio)-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(2-bromoethylsulfanyl)-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(2-bromoethylthio)-3-methyl-7-phenethyl-xanthine Formula: C16H17BrN4O2S MolecularWeight: 409.30078

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCBr)CCC3=CC=CC=C3

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCBr)CCC3=CC=CC=C3

InChI

InChI=1S/C16H17BrN4O2S/c1-20-13-12(14(22)19-15(20)23)21(16(18-13)24-10-8-17)9-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,22,23)