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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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