tert-butyl 4-[7-but-2-ynyl-2-chloranyl-1-(cyanomethyl)-6-oxidanylidene-purin-8-yl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[7-but-2-ynyl-2-chloranyl-1-(cyanomethyl)-6-oxidanylidene-purin-8-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(cyanomethyl)-6-oxo-purin-8-yl]piperazine-1-carboxylate CAS Name: 4-[7-but-2-ynyl-2-chloro-1-(cyanomethyl)-6-oxo-8-purinyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[7-but-2-ynyl-2-chloro-1-(cyanomethyl)-6-oxopurin-8-yl]piperazine-1-carboxylate Traditional Name: 4-[7-but-2-ynyl-2-chloro-1-(cyanomethyl)-6-keto-purin-8-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C20H24ClN7O3 MolecularWeight: 445.90266

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N=C(N(C2=O)CC#N)Cl

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N=C(N(C2=O)CC#N)Cl

InChI

InChI=1S/C20H24ClN7O3/c1-5-6-8-27-14-15(23-17(21)28(9-7-22)16(14)29)24-18(27)25-10-12-26(13-11-25)19(30)31-20(2,3)4/h8-13H2,1-4H3