methyl 3-[7-(2-chlorophenyl)-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]benzoate

Systemtic Name: methyl 3-[7-(2-chlorophenyl)-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]benzoate Openeye Name: methyl 3-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-yl-purin-3-yl]benzoate CAS Name: 3-[7-(2-chlorophenyl)-2,6-dioxo-8-(1-piperazinyl)-3-purinyl]benzoic acid methyl ester IUPAC Name: methyl 3-[7-(2-chlorophenyl)-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]benzoate Traditional Name: 3-[7-(2-chlorophenyl)-2,6-diketo-8-piperazino-purin-3-yl]benzoic acid methyl ester Formula: C23H21ClN6O4 MolecularWeight: 480.90364

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)N2C3=C(C(=O)NC2=O)N(C(=N3)N4CCNCC4)C5=CC=CC=C5Cl

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)N2C3=C(C(=O)NC2=O)N(C(=N3)N4CCNCC4)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H21ClN6O4/c1-34-21(32)14-5-4-6-15(13-14)29-19-18(20(31)27-23(29)33)30(17-8-3-2-7-16(17)24)22(26-19)28-11-9-25-10-12-28/h2-8,13,25H,9-12H2,1H3,(H,27,31,33)