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

Systemtic Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 8-[[(2S)-2-ethyl-1-piperidin-1-iumyl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-methylbenzyl)xanthine Formula: C23H32N5O2+ MolecularWeight: 410.53248

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCC[NH+]1CC2=NC3=C(N2CC4=CC=CC=C4C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[C@H]1CCCC[NH+]1CC2=NC3=C(N2CC4=CC=CC=C4C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C23H31N5O2/c1-5-18-12-8-9-13-27(18)15-19-24-21-20(22(29)26(4)23(30)25(21)3)28(19)14-17-11-7-6-10-16(17)2/h6-7,10-11,18H,5,8-9,12-15H2,1-4H3/p+1/t18-/m0/s1