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

Systemtic Name: 7-[(4-chlorophenyl)methyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(4-chlorophenyl)methyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(4-chlorophenyl)methyl]-8-(4-ethyl-1-piperazin-4-iumyl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(4-chlorobenzyl)-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-xanthine Formula: C20H26ClN6O2+ MolecularWeight: 417.91244

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25ClN6O2/c1-4-25-9-11-26(12-10-25)19-22-17-16(18(28)24(3)20(29)23(17)2)27(19)13-14-5-7-15(21)8-6-14/h5-8H,4,9-13H2,1-3H3/p+1