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

Systemtic Name: 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-ethyl-3-methyl-8-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-ethyl-3-methyl-8-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C20H27N6O2+ MolecularWeight: 383.46738

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N6O2/c1-4-26-16-17(23(3)20(28)22-18(16)27)21-19(26)25-10-8-24(9-11-25)13-15-7-5-6-14(2)12-15/h5-7,12H,4,8-11,13H2,1-3H3,(H,22,27,28)/p+1