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

Systemtic Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione Openeye Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-isopentyl-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[[(2S)-2-ethyl-1-piperidin-1-iumyl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione IUPAC Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione Traditional Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-isoamyl-1,3-dimethyl-xanthine Formula: C20H34N5O2+ MolecularWeight: 376.51626

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCC[NH+]1CC2=NC3=C(N2CCC(C)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[C@H]1CCCC[NH+]1CC2=NC3=C(N2CCC(C)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H33N5O2/c1-6-15-9-7-8-11-24(15)13-16-21-18-17(25(16)12-10-14(2)3)19(26)23(5)20(27)22(18)4/h14-15H,6-13H2,1-5H3/p+1/t15-/m0/s1