8-(4-bromophenyl)-6-methylsulfanyl-3-oxidanidyl-3-propyl-2,9-dihydropurin-3-ium

Systemtic Name: 8-(4-bromophenyl)-6-methylsulfanyl-3-oxidanidyl-3-propyl-2,9-dihydropurin-3-ium Openeye Name: 8-(4-bromophenyl)-6-methylsulfanyl-3-oxido-3-propyl-2,9-dihydropurin-3-ium CAS Name: 8-(4-bromophenyl)-6-(methylthio)-3-oxido-3-propyl-2,9-dihydropurin-3-ium IUPAC Name: 8-(4-bromophenyl)-6-methylsulfanyl-3-oxido-3-propyl-2,9-dihydropurin-3-ium Traditional Name: 8-(4-bromophenyl)-6-(methylthio)-3-oxido-3-propyl-2,9-dihydropurin-3-ium Formula: C15H17BrN4OS MolecularWeight: 381.29068

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(CN=C(C2=C1NC(=N2)C3=CC=C(C=C3)Br)SC)[O-]

Isomeric SMILES

CCC[N+]1(CN=C(C2=C1NC(=N2)C3=CC=C(C=C3)Br)SC)[O-]

InChI

InChI=1S/C15H17BrN4OS/c1-3-8-20(21)9-17-15(22-2)12-14(20)19-13(18-12)10-4-6-11(16)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,18,19)