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

Systemtic Name: 1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(4-methyl-1-piperidin-1-iumyl)methyl]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-(3-phenylpropyl)xanthine Formula: C23H32N5O2+ MolecularWeight: 410.53248

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[NH+](CC1)CC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1CC[NH+](CC1)CC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C23H31N5O2/c1-17-11-14-27(15-12-17)16-19-24-21-20(22(29)26(3)23(30)25(21)2)28(19)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,17H,7,10-16H2,1-3H3/p+1