3-methyl-1-(2-piperidin-1-ium-1-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

Systemtic Name: 3-methyl-1-(2-piperidin-1-ium-1-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Openeye Name: 3-methyl-1-(2-piperidin-1-ium-1-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione CAS Name: 3-methyl-1-[2-(1-piperidin-1-iumyl)ethyl]-7-propyl-8-(3,4,5-trimethyl-1-pyrazolyl)purine-2,6-dione IUPAC Name: 3-methyl-1-(2-piperidin-1-ium-1-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione Traditional Name: 3-methyl-1-(2-piperidin-1-ium-1-ylethyl)-7-propyl-8-(3,4,5-trimethylpyrazol-1-yl)xanthine Formula: C22H34N7O2+ MolecularWeight: 428.55106

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(N=C1N3C(=C(C(=N3)C)C)C)N(C(=O)N(C2=O)CC[NH+]4CCCCC4)C

Isomeric SMILES

CCCN1C2=C(N=C1N3C(=C(C(=N3)C)C)C)N(C(=O)N(C2=O)CC[NH+]4CCCCC4)C

InChI

InChI=1S/C22H33N7O2/c1-6-10-27-18-19(23-21(27)29-17(4)15(2)16(3)24-29)25(5)22(31)28(20(18)30)14-13-26-11-8-7-9-12-26/h6-14H2,1-5H3/p+1