1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(4-methylpiperidin-1-ium-1-yl)methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(4-methylpiperidin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(4-methyl-1-piperidin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(4-methylpiperidin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(4-methylbenzyl)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]xanthine Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[NH+](CC1)CC2=NC3=C(N2CC4=CC=C(C=C4)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1CC[NH+](CC1)CC2=NC3=C(N2CC4=CC=C(C=C4)C)C(=O)N(C(=O)N3C)C

InChI

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