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

Systemtic Name: tert-butyl 4-(7-but-2-ynyl-2-chloranyl-6-oxidanylidene-1-phenethyl-purin-8-yl)piperazine-1-carboxylate Openeye Name: tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1-phenethyl-purin-8-yl)piperazine-1-carboxylate CAS Name: 4-(7-but-2-ynyl-2-chloro-6-oxo-1-phenethyl-8-purinyl)-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1-phenethylpurin-8-yl)piperazine-1-carboxylate Traditional Name: 4-(7-but-2-ynyl-2-chloro-6-keto-1-phenethyl-purin-8-yl)piperazine-1-carboxylic acid tert-butyl ester Formula: C26H31ClN6O3 MolecularWeight: 511.01574

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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)CCC4=CC=CC=C4)Cl

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N=C(N(C2=O)CCC4=CC=CC=C4)Cl

InChI

InChI=1S/C26H31ClN6O3/c1-5-6-13-32-20-21(28-23(27)33(22(20)34)14-12-19-10-8-7-9-11-19)29-24(32)30-15-17-31(18-16-30)25(35)36-26(2,3)4/h7-11H,12-18H2,1-4H3