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

Systemtic Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-7-ethyl-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-ethyl-3-methylpurine-2,6-dione Traditional Name: 8-[4-(2,5-dimethylbenzyl)piperazin-4-ium-1-yl]-7-ethyl-3-methyl-xanthine Formula: C21H29N6O2+ MolecularWeight: 397.49396

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC(=C4)C)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC(=C4)C)C)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H28N6O2/c1-5-27-17-18(24(4)21(29)23-19(17)28)22-20(27)26-10-8-25(9-11-26)13-16-12-14(2)6-7-15(16)3/h6-7,12H,5,8-11,13H2,1-4H3,(H,23,28,29)/p+1