methyl 2-[(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)amino]-2-methyl-propanoate

Systemtic Name: methyl 2-[(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)amino]-2-methyl-propanoate Openeye Name: methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)amino]-2-methyl-propanoate CAS Name: 2-[[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]amino]-2-methylpropanoic acid methyl ester IUPAC Name: methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate Traditional Name: 2-[(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)amino]-2-methyl-propionic acid methyl ester Formula: C19H27N7O3 MolecularWeight: 401.46278

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H27N7O3/c1-6-7-10-26-13-14(22-18(26)25-11-8-20-9-12-25)21-17(24(4)15(13)27)23-19(2,3)16(28)29-5/h20H,8-12H2,1-5H3,(H,21,23)