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

Systemtic Name: [7-but-2-ynyl-1-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl] 2-phenylpropanoate Openeye Name: (7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-yl-purin-3-yl) 2-phenylpropanoate CAS Name: 2-phenylpropanoic acid [7-but-2-ynyl-1-methyl-2,6-dioxo-8-(1-piperazinyl)-3-purinyl] ester IUPAC Name: (7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl) 2-phenylpropanoate Traditional Name: 2-phenylpropionic acid (7-but-2-ynyl-2,6-diketo-1-methyl-8-piperazino-purin-3-yl) 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)C)OC(=O)C(C)C4=CC=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C23H26N6O4/c1-4-5-13-28-18-19(25-22(28)27-14-11-24-12-15-27)29(23(32)26(3)20(18)30)33-21(31)16(2)17-9-7-6-8-10-17/h6-10,16,24H,11-15H2,1-3H3