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

Systemtic Name: 1,3-dimethyl-7-[(3-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-(m-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[(4-methyl-1-piperidin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[(4-methylpiperidin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(3-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=CC(=C4)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

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

InChI

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