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

Systemtic Name: 2-[7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]ethyl benzoate Openeye Name: 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-yl-purin-1-yl)ethyl benzoate CAS Name: benzoic acid 2-[7-but-2-ynyl-3-methyl-2,6-dioxo-8-(1-piperazinyl)-1-purinyl]ethyl ester IUPAC Name: 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl benzoate Traditional Name: benzoic acid 2-(7-but-2-ynyl-2,6-diketo-3-methyl-8-piperazino-purin-1-yl)ethyl ester Formula: C23H26N6O4 MolecularWeight: 450.49034

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H26N6O4/c1-3-4-12-28-18-19(25-22(28)27-13-10-24-11-14-27)26(2)23(32)29(20(18)30)15-16-33-21(31)17-8-6-5-7-9-17/h5-9,24H,10-16H2,1-2H3