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

Systemtic Name: 8-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-ethyl-purine-2,6-dione Openeye Name: 8-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-ethyl-purine-2,6-dione CAS Name: 8-[[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]methyl]-3-butyl-7-ethylpurine-2,6-dione IUPAC Name: 8-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione Traditional Name: 8-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-ethyl-xanthine Formula: C24H31N6O2S+ MolecularWeight: 467.60694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCC(CC3)C4=NC5=CC=CC=C5S4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCC(CC3)C4=NC5=CC=CC=C5S4)CC

InChI

InChI=1S/C24H30N6O2S/c1-3-5-12-30-21-20(22(31)27-24(30)32)29(4-2)19(26-21)15-28-13-10-16(11-14-28)23-25-17-8-6-7-9-18(17)33-23/h6-9,16H,3-5,10-15H2,1-2H3,(H,27,31,32)/p+1