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

Systemtic Name: (phenylmethyl) 2-[7-but-2-ynyl-1-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]ethanoate Openeye Name: benzyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-yl-purin-3-yl)acetate CAS Name: 2-[7-but-2-ynyl-1-methyl-2,6-dioxo-8-(1-piperazinyl)-3-purinyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate Traditional Name: 2-(7-but-2-ynyl-2,6-diketo-1-methyl-8-piperazino-purin-3-yl)acetic acid benzyl 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)CC(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CC(=O)OCC4=CC=CC=C4

InChI

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