1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(o-tolylmethyl)-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-(1-piperidin-1-iumylmethyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(2-methylbenzyl)-8-(piperidin-1-ium-1-ylmethyl)xanthine Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)C[NH+]4CCCCC4

Isomeric SMILES

CC1=CC=CC=C1CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)C[NH+]4CCCCC4

InChI

InChI=1S/C21H27N5O2/c1-15-9-5-6-10-16(15)13-26-17(14-25-11-7-4-8-12-25)22-19-18(26)20(27)24(3)21(28)23(19)2/h5-6,9-10H,4,7-8,11-14H2,1-3H3/p+1