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

Systemtic Name: 8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione Openeye Name: 8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione CAS Name: 8-(3,5-diethyl-1-pyrazolyl)-3,7-dimethyl-1-[2-(1-piperidin-1-iumyl)ethyl]purine-2,6-dione IUPAC Name: 8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-(2-piperidin-1-ium-1-ylethyl)purine-2,6-dione Traditional Name: 8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-(2-piperidin-1-ium-1-ylethyl)xanthine Formula: C21H32N7O2+ MolecularWeight: 414.52448

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NN1C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC[NH+]4CCCCC4)CC

Isomeric SMILES

CCC1=CC(=NN1C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC[NH+]4CCCCC4)CC

InChI

InChI=1S/C21H31N7O2/c1-5-15-14-16(6-2)28(23-15)20-22-18-17(24(20)3)19(29)27(21(30)25(18)4)13-12-26-10-8-7-9-11-26/h14H,5-13H2,1-4H3/p+1