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

Systemtic Name: 7-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[2-(4-chlorophenyl)-2-oxo-ethyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[2-(4-chlorophenyl)-2-keto-ethyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-xanthine Formula: C19H22ClN6O3+ MolecularWeight: 417.86938

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CC(=O)C4=CC=C(C=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CC(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C19H21ClN6O3/c1-23-16-15(17(28)24(2)19(23)29)26(18(22-16)25-9-7-21-8-10-25)11-14(27)12-3-5-13(20)6-4-12/h3-6,21H,7-11H2,1-2H3/p+1