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

Systemtic Name: 7-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 7-[2-(4-chlorophenyl)-2-oxo-ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-[2-(4-chlorophenyl)-2-keto-ethyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C20H24ClN6O3+ MolecularWeight: 431.89596

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC=C(C=C4)Cl)C(=O)N(C(=O)N3C)C

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC3=C(N2CC(=O)C4=CC=C(C=C4)Cl)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C20H23ClN6O3/c1-23-8-10-26(11-9-23)19-22-17-16(18(29)25(3)20(30)24(17)2)27(19)12-15(28)13-4-6-14(21)7-5-13/h4-7H,8-12H2,1-3H3/p+1