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

Systemtic Name: 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione Openeye Name: 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione CAS Name: 8-(3,5-diethyl-1-pyrazolyl)-7-ethyl-3-methyl-1-[2-(1-piperidin-1-iumyl)ethyl]purine-2,6-dione IUPAC Name: 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione Traditional Name: 8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methyl-1-(2-piperidin-1-ium-1-ylethyl)xanthine Formula: C22H34N7O2+ MolecularWeight: 428.55106

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NN1C2=NC3=C(N2CC)C(=O)N(C(=O)N3C)CC[NH+]4CCCCC4)CC

Isomeric SMILES

CCC1=CC(=NN1C2=NC3=C(N2CC)C(=O)N(C(=O)N3C)CC[NH+]4CCCCC4)CC

InChI

InChI=1S/C22H33N7O2/c1-5-16-15-17(6-2)29(24-16)21-23-19-18(27(21)7-3)20(30)28(22(31)25(19)4)14-13-26-11-9-8-10-12-26/h15H,5-14H2,1-4H3/p+1