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

Systemtic Name: tert-butyl 4-[7-but-2-ynyl-2-cyano-1-[(2-cyanophenyl)methyl]-6-oxidanylidene-purin-8-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[7-but-2-ynyl-2-cyano-1-[(2-cyanophenyl)methyl]-6-oxo-purin-8-yl]piperazine-1-carboxylate CAS Name: 4-[7-but-2-ynyl-2-cyano-1-[(2-cyanophenyl)methyl]-6-oxo-8-purinyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[7-but-2-ynyl-2-cyano-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate Traditional Name: 4-[7-but-2-ynyl-2-cyano-1-(2-cyanobenzyl)-6-keto-purin-8-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C27H28N8O3 MolecularWeight: 512.56302

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N(C2=O)CC3=CC=CC=C3C#N)C#N)N=C1N4CCN(CC4)C(=O)OC(C)(C)C

Isomeric SMILES

CC#CCN1C2=C(N=C(N(C2=O)CC3=CC=CC=C3C#N)C#N)N=C1N4CCN(CC4)C(=O)OC(C)(C)C

InChI

InChI=1S/C27H28N8O3/c1-5-6-11-34-22-23(31-25(34)32-12-14-33(15-13-32)26(37)38-27(2,3)4)30-21(17-29)35(24(22)36)18-20-10-8-7-9-19(20)16-28/h7-10H,11-15,18H2,1-4H3