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

Systemtic Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[[(2S)-2-methyl-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(2-methylbenzyl)-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]xanthine Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CC2=NC3=C(N2CC4=CC=CC=C4C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O2/c1-15-9-5-6-11-17(15)13-27-18(14-26-12-8-7-10-16(26)2)23-20-19(27)21(28)25(4)22(29)24(20)3/h5-6,9,11,16H,7-8,10,12-14H2,1-4H3/p+1/t16-/m0/s1