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

Systemtic Name: methyl 2-[(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)amino]propanoate Openeye Name: methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)amino]propanoate CAS Name: 2-[[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]amino]propanoic acid methyl ester IUPAC Name: methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate Traditional Name: 2-[(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)amino]propionic acid methyl ester Formula: C18H25N7O3 MolecularWeight: 387.4362

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N7O3/c1-5-6-9-25-13-14(22-18(25)24-10-7-19-8-11-24)21-17(23(3)15(13)26)20-12(2)16(27)28-4/h12,19H,7-11H2,1-4H3,(H,20,21)