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

Systemtic Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(4-ethyl-1-piperazin-4-iumyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-7-(3-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(=C4)C)C(=O)NC(=O)N3C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC(=C4)C)C(=O)NC(=O)N3C

InChI

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