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

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

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Cl

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=C(C=C4)Cl

InChI

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