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

Systemtic Name: 1-[2-[4-(4-ethanoylphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-3,7-dimethyl-purine-2,6-dione Openeye Name: 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxo-ethyl]-3,7-dimethyl-purine-2,6-dione CAS Name: 1-[2-[4-(4-acetylphenyl)-1-piperazinyl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione IUPAC Name: 1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione Traditional Name: 1-[2-[4-(4-acetylphenyl)piperazino]-2-keto-ethyl]-3,7-dimethyl-xanthine Formula: C21H24N6O4 MolecularWeight: 424.45306

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)CN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)CN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C21H24N6O4/c1-14(28)15-4-6-16(7-5-15)25-8-10-26(11-9-25)17(29)12-27-20(30)18-19(22-13-23(18)2)24(3)21(27)31/h4-7,13H,8-12H2,1-3H3