7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

Systemtic Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C20H24N7O2S2+ MolecularWeight: 458.58026

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5S4)C(=O)NC(=O)N3C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5S4)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H23N7O2S2/c1-24-7-9-26(10-8-24)18-22-16-15(17(28)23-19(29)25(16)2)27(18)11-12-30-20-21-13-5-3-4-6-14(13)31-20/h3-6H,7-12H2,1-2H3,(H,23,28,29)/p+1