8-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]methyl]-3-butyl-7-methyl-purine-2,6-dione

Systemtic Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]methyl]-3-butyl-7-methyl-purine-2,6-dione Openeye Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]methyl]-3-butyl-7-methyl-purine-2,6-dione CAS Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-1-iumyl]methyl]-3-butyl-7-methylpurine-2,6-dione IUPAC Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]methyl]-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]methyl]-3-butyl-7-methyl-xanthine Formula: C23H30N7O2S+ MolecularWeight: 468.595

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)CC4=NC5=CC=CC=C5S4)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)CC4=NC5=CC=CC=C5S4)C

InChI

InChI=1S/C23H29N7O2S/c1-3-4-9-30-21-20(22(31)26-23(30)32)27(2)18(25-21)14-28-10-12-29(13-11-28)15-19-24-16-7-5-6-8-17(16)33-19/h5-8H,3-4,9-15H2,1-2H3,(H,26,31,32)/p+1