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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4Cl

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4Cl

InChI

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