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

Systemtic Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-(2-methylbenzyl)xanthine Formula: C26H31N6O2+ MolecularWeight: 459.56334

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C26H30N6O2/c1-19-9-7-8-12-21(19)18-32-22-23(28(2)26(34)29(3)24(22)33)27-25(32)31-15-13-30(14-16-31)17-20-10-5-4-6-11-20/h4-12H,13-18H2,1-3H3/p+1