1,3-dimethyl-7-(2-methylpropyl)-8-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(2-methylpropyl)-8-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-isobutyl-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-(2-methylpropyl)-8-[[4-(phenylmethyl)-1-piperidin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-isobutyl-1,3-dimethyl-xanthine Formula: C24H34N5O2+ MolecularWeight: 424.55906

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCC(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C24H33N5O2/c1-17(2)15-29-20(25-22-21(29)23(30)27(4)24(31)26(22)3)16-28-12-10-19(11-13-28)14-18-8-6-5-7-9-18/h5-9,17,19H,10-16H2,1-4H3/p+1