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

Systemtic Name: 7-but-2-ynyl-3-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]-1-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-[2-(4-chlorophenyl)-2-oxo-ethyl]-1-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-1-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-3-[2-(4-chlorophenyl)-2-keto-ethyl]-1-methyl-8-piperazino-xanthine Formula: C22H23ClN6O3 MolecularWeight: 454.90942

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CC(=O)C4=CC=C(C=C4)Cl

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CC(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H23ClN6O3/c1-3-4-11-28-18-19(25-21(28)27-12-9-24-10-13-27)29(22(32)26(2)20(18)31)14-17(30)15-5-7-16(23)8-6-15/h5-8,24H,9-14H2,1-2H3