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

Systemtic Name: methyl 4-[7-but-2-ynyl-1-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]benzoate Openeye Name: methyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-yl-purin-3-yl)benzoate CAS Name: 4-[7-but-2-ynyl-1-methyl-2,6-dioxo-8-(1-piperazinyl)-3-purinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)benzoate Traditional Name: 4-(7-but-2-ynyl-2,6-diketo-1-methyl-8-piperazino-purin-3-yl)benzoic acid methyl ester Formula: C22H24N6O4 MolecularWeight: 436.46376

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24N6O4/c1-4-5-12-27-17-18(24-21(27)26-13-10-23-11-14-26)28(22(31)25(2)19(17)29)16-8-6-15(7-9-16)20(30)32-3/h6-9,23H,10-14H2,1-3H3