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

Systemtic Name: 8-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-ethyl-purine-2,6-dione Openeye Name: 8-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-ethyl-purine-2,6-dione CAS Name: 8-[[(2S)-2-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]methyl]-3-butyl-7-ethylpurine-2,6-dione IUPAC Name: 8-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione Traditional Name: 8-[[(2S)-2-(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+]3CCCCC3C4=NC5=CC=CC=C5S4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCCC[C@H]3C4=NC5=CC=CC=C5S4)CC

InChI

InChI=1S/C24H30N6O2S/c1-3-5-14-30-21-20(22(31)27-24(30)32)29(4-2)19(26-21)15-28-13-9-8-11-17(28)23-25-16-10-6-7-12-18(16)33-23/h6-7,10,12,17H,3-5,8-9,11,13-15H2,1-2H3,(H,27,31,32)/p+1/t17-/m0/s1