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

Systemtic Name: tert-butyl 4-[1,7-bis(but-2-ynyl)-2-chloranyl-6-oxidanylidene-purin-8-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[1,7-bis(but-2-ynyl)-2-chloro-6-oxo-purin-8-yl]piperazine-1-carboxylate CAS Name: 4-[1,7-bis(but-2-ynyl)-2-chloro-6-oxo-8-purinyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[1,7-bis(but-2-ynyl)-2-chloro-6-oxopurin-8-yl]piperazine-1-carboxylate Traditional Name: 4-[1,7-bis(but-2-ynyl)-2-chloro-6-keto-purin-8-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C22H27ClN6O3 MolecularWeight: 458.94118

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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#CC)Cl

Isomeric SMILES

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

InChI

InChI=1S/C22H27ClN6O3/c1-6-8-10-28-16-17(24-19(23)29(18(16)30)11-9-7-2)25-20(28)26-12-14-27(15-13-26)21(31)32-22(3,4)5/h10-15H2,1-5H3