8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione

Systemtic Name: 8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione Openeye Name: 8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione CAS Name: 8-(3,5-dimethyl-1-pyrazolyl)-7-ethyl-3-methyl-1-[2-(1-piperidin-1-iumyl)ethyl]purine-2,6-dione IUPAC Name: 8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione Traditional Name: 8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-1-(2-piperidin-1-ium-1-ylethyl)xanthine Formula: C20H30N7O2+ MolecularWeight: 400.4979

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CC[NH+]4CCCCC4)C

Isomeric SMILES

CCN1C2=C(N=C1N3C(=CC(=N3)C)C)N(C(=O)N(C2=O)CC[NH+]4CCCCC4)C

InChI

InChI=1S/C20H29N7O2/c1-5-25-16-17(21-19(25)27-15(3)13-14(2)22-27)23(4)20(29)26(18(16)28)12-11-24-9-7-6-8-10-24/h13H,5-12H2,1-4H3/p+1