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

Systemtic Name: 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxidanylidene-butyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-butyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[4-[4-(3-chlorophenyl)-1-piperazinyl]-4-oxobutyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[4-[4-(3-chlorophenyl)piperazino]-4-keto-butyl]-1,3-dimethyl-xanthine Formula: C21H25ClN6O3 MolecularWeight: 444.9146

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=O)N3CCN(CC3)C4=CC(=CC=C4)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=O)N3CCN(CC3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C21H25ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)8-4-7-17(29)27-11-9-26(10-12-27)16-6-3-5-15(22)13-16/h3,5-6,13-14H,4,7-12H2,1-2H3