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

Systemtic Name: 8-(3-bromanylpropylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione Openeye Name: 8-(3-bromopropylsulfanyl)-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 8-(3-bromopropylthio)-3-methyl-7-phenethylpurine-2,6-dione IUPAC Name: 8-(3-bromopropylsulfanyl)-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-(3-bromopropylthio)-3-methyl-7-phenethyl-xanthine Formula: C17H19BrN4O2S MolecularWeight: 423.32736

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H19BrN4O2S/c1-21-14-13(15(23)20-16(21)24)22(17(19-14)25-11-5-9-18)10-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,20,23,24)