[1-(7-but-2-ynyl-2-chloranyl-6-oxidanylidene-1-phenethyl-purin-8-yl)piperidin-3-yl] N-tert-butylcarbamate

Systemtic Name: [1-(7-but-2-ynyl-2-chloranyl-6-oxidanylidene-1-phenethyl-purin-8-yl)piperidin-3-yl] N-tert-butylcarbamate Openeye Name: [1-(7-but-2-ynyl-2-chloro-6-oxo-1-phenethyl-purin-8-yl)-3-piperidyl] N-tert-butylcarbamate CAS Name: N-tert-butylcarbamic acid [1-(7-but-2-ynyl-2-chloro-6-oxo-1-phenethyl-8-purinyl)-3-piperidinyl] ester IUPAC Name: [1-(7-but-2-ynyl-2-chloro-6-oxo-1-phenethylpurin-8-yl)piperidin-3-yl] N-tert-butylcarbamate Traditional Name: N-tert-butylcarbamic acid [1-(7-but-2-ynyl-2-chloro-6-keto-1-phenethyl-purin-8-yl)-3-piperidyl] ester Formula: C27H33ClN6O3 MolecularWeight: 525.04232

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)OC(=O)NC(C)(C)C)N=C(N(C2=O)CCC4=CC=CC=C4)Cl

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)OC(=O)NC(C)(C)C)N=C(N(C2=O)CCC4=CC=CC=C4)Cl

InChI

InChI=1S/C27H33ClN6O3/c1-5-6-16-33-21-22(29-24(28)34(23(21)35)17-14-19-11-8-7-9-12-19)30-25(33)32-15-10-13-20(18-32)37-26(36)31-27(2,3)4/h7-9,11-12,20H,10,13-18H2,1-4H3,(H,31,36)