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

Systemtic Name: 8-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-methyl-purine-2,6-dione Openeye Name: 8-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-methyl-purine-2,6-dione CAS Name: 8-[[(2S)-2-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]methyl]-3-butyl-7-methylpurine-2,6-dione IUPAC Name: 8-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-methylpurine-2,6-dione Traditional Name: 8-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-butyl-7-methyl-xanthine Formula: C23H29N6O2S+ MolecularWeight: 453.58036

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C23H28N6O2S/c1-3-4-13-29-20-19(21(30)26-23(29)31)27(2)18(25-20)14-28-12-8-7-10-16(28)22-24-15-9-5-6-11-17(15)32-22/h5-6,9,11,16H,3-4,7-8,10,12-14H2,1-2H3,(H,26,30,31)/p+1/t16-/m0/s1