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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CC2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[C@@H]1CCCC[NH+]1CC2=NC3=C(N2CC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H27N5O2/c1-15-9-7-8-12-25(15)14-17-22-19-18(20(27)24(3)21(28)23(19)2)26(17)13-16-10-5-4-6-11-16/h4-6,10-11,15H,7-9,12-14H2,1-3H3/p+1/t15-/m1/s1