methyl 4-[[7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]methyl]benzoate Openeye Name: methyl 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-yl-purin-1-yl)methyl]benzoate CAS Name: 4-[[7-but-2-ynyl-3-methyl-2,6-dioxo-8-(1-piperazinyl)-1-purinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate Traditional Name: 4-[(7-but-2-ynyl-2,6-diketo-3-methyl-8-piperazino-purin-1-yl)methyl]benzoic acid methyl 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)CC4=CC=C(C=C4)C(=O)OC)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)OC)C

InChI

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