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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4C)C(=O)NC(=O)N3C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC=C4C)C(=O)NC(=O)N3C

InChI

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