8-(3-bromanylpropylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(3-bromanylpropylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-bromopropylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-bromopropylthio)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-bromopropylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-bromopropylthio)-7-(2-chlorobenzyl)-3-methyl-xanthine Formula: C16H16BrClN4O2S MolecularWeight: 443.74584

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCBr)CC3=CC=CC=C3Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCCBr)CC3=CC=CC=C3Cl

InChI

InChI=1S/C16H16BrClN4O2S/c1-21-13-12(14(23)20-15(21)24)22(16(19-13)25-8-4-7-17)9-10-5-2-3-6-11(10)18/h2-3,5-6H,4,7-9H2,1H3,(H,20,23,24)