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

Systemtic Name: 7-[(3-chlorophenyl)methyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-8-(4-ethyl-1-piperazin-4-iumyl)-3-methylpurine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-8-(4-ethylpiperazin-4-ium-1-yl)-3-methylpurine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-8-(4-ethylpiperazin-4-ium-1-yl)-3-methyl-xanthine Formula: C19H24ClN6O2+ MolecularWeight: 403.88586

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H23ClN6O2/c1-3-24-7-9-25(10-8-24)18-21-16-15(17(27)22-19(28)23(16)2)26(18)12-13-5-4-6-14(20)11-13/h4-6,11H,3,7-10,12H2,1-2H3,(H,22,27,28)/p+1