7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione

Systemtic Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2,5-dimethylphenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[(2,5-dimethylphenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-(2,5-dimethylbenzyl)-3-methyl-xanthine Formula: C26H31N6O2+ MolecularWeight: 459.56334

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=C(C=C1)C)CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

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