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

Systemtic Name: 1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-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-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-benzyl-1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]xanthine Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N5O2/c1-15-9-11-25(12-10-15)14-17-22-19-18(20(27)24(3)21(28)23(19)2)26(17)13-16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3/p+1