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

Systemtic Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-8-(4-ethyl-1-piperazin-4-iumyl)-3-methylpurine-2,6-dione IUPAC Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C21H26N7O2S2+ MolecularWeight: 472.60684

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N7O2S2/c1-3-26-8-10-27(11-9-26)19-23-17-16(18(29)24-20(30)25(17)2)28(19)12-13-31-21-22-14-6-4-5-7-15(14)32-21/h4-7H,3,8-13H2,1-2H3,(H,24,29,30)/p+1