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

Systemtic Name: 1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione Openeye Name: 7-isobutyl-1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 1,3-dimethyl-8-[(4-methyl-1-piperidin-1-iumyl)methyl]-7-(2-methylpropyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 7-isobutyl-1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]xanthine Formula: C18H30N5O2+ MolecularWeight: 348.4631

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[NH+](CC1)CC2=NC3=C(N2CC(C)C)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC1CC[NH+](CC1)CC2=NC3=C(N2CC(C)C)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C18H29N5O2/c1-12(2)10-23-14(11-22-8-6-13(3)7-9-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/p+1