8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione

Systemtic Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-isobutyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[(2S)-2-ethyl-1-piperidin-1-iumyl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-isobutyl-1,3-dimethyl-xanthine Formula: C19H32N5O2+ MolecularWeight: 362.48968

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCC[NH+]1CC2=NC3=C(N2CC(C)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[C@H]1CCCC[NH+]1CC2=NC3=C(N2CC(C)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C19H31N5O2/c1-6-14-9-7-8-10-23(14)12-15-20-17-16(24(15)11-13(2)3)18(25)22(5)19(26)21(17)4/h13-14H,6-12H2,1-5H3/p+1/t14-/m0/s1