tert-butyl 4-[3-(6-azanyl-9-prop-2-ynyl-purin-2-yl)prop-2-ynyl]piperidine-1-carboxylate

Systemtic Name: tert-butyl 4-[3-(6-azanyl-9-prop-2-ynyl-purin-2-yl)prop-2-ynyl]piperidine-1-carboxylate Openeye Name: tert-butyl 4-[3-(6-amino-9-prop-2-ynyl-purin-2-yl)prop-2-ynyl]piperidine-1-carboxylate CAS Name: 4-[3-(6-amino-9-prop-2-ynyl-2-purinyl)prop-2-ynyl]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-(6-amino-9-prop-2-ynylpurin-2-yl)prop-2-ynyl]piperidine-1-carboxylate Traditional Name: 4-[3-(6-amino-9-propargyl-purin-2-yl)prop-2-ynyl]piperidine-1-carboxylic acid tert-butyl ester Formula: C21H26N6O2 MolecularWeight: 394.47014

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCC(CC1)CC#CC2=NC3=C(C(=N2)N)N=CN3CC#C

Isomeric SMILES

CC(C)(C)OC(=O)N1CCC(CC1)CC#CC2=NC3=C(C(=N2)N)N=CN3CC#C

InChI

InChI=1S/C21H26N6O2/c1-5-11-27-14-23-17-18(22)24-16(25-19(17)27)8-6-7-15-9-12-26(13-10-15)20(28)29-21(2,3)4/h1,14-15H,7,9-13H2,2-4H3,(H2,22,24,25)