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

Systemtic Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1-piperidin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-ium-1-yl)methyl]xanthine Formula: C21H27ClN5O2+ MolecularWeight: 416.92438

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26ClN5O2/c1-14-7-9-26(10-8-14)13-17-23-19-18(20(28)25(3)21(29)24(19)2)27(17)12-15-5-4-6-16(22)11-15/h4-6,11,14H,7-10,12-13H2,1-3H3/p+1