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

Systemtic Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]methyl]-3-butyl-7-ethyl-purine-2,6-dione Openeye Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]methyl]-3-butyl-7-ethyl-purine-2,6-dione CAS Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-1-iumyl]methyl]-3-butyl-7-ethylpurine-2,6-dione IUPAC Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione Traditional Name: 8-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]methyl]-3-butyl-7-ethyl-xanthine Formula: C24H32N7O2S+ MolecularWeight: 482.62158

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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)CC

Isomeric SMILES

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

InChI

InChI=1S/C24H31N7O2S/c1-3-5-10-31-22-21(23(32)27-24(31)33)30(4-2)19(26-22)15-28-11-13-29(14-12-28)16-20-25-17-8-6-7-9-18(17)34-20/h6-9H,3-5,10-16H2,1-2H3,(H,27,32,33)/p+1