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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CC5=CC=CC=C5)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CC5=CC=CC=C5)C(=O)NC(=O)N4C

InChI

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