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

Systemtic Name: 7-[(3-chlorophenyl)methyl]-8-[(4-ethylpiperazin-4-ium-1-yl)methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[(3-chlorophenyl)methyl]-8-[(4-ethylpiperazin-4-ium-1-yl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1-piperazin-4-iumyl)methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(3-chlorophenyl)methyl]-8-[(4-ethylpiperazin-4-ium-1-yl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(3-chlorobenzyl)-8-[(4-ethylpiperazin-4-ium-1-yl)methyl]-1,3-dimethyl-xanthine Formula: C21H28ClN6O2+ MolecularWeight: 431.93902

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)CC2=NC3=C(N2CC4=CC(=CC=C4)Cl)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[NH+]1CCN(CC1)CC2=NC3=C(N2CC4=CC(=CC=C4)Cl)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C21H27ClN6O2/c1-4-26-8-10-27(11-9-26)14-17-23-19-18(20(29)25(3)21(30)24(19)2)28(17)13-15-6-5-7-16(22)12-15/h5-7,12H,4,8-11,13-14H2,1-3H3/p+1