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

Systemtic Name: 2-methylpropyl 4-[3-(6-azanyl-9-prop-2-ynyl-purin-2-yl)prop-2-ynyl]piperidine-1-carboxylate Openeye Name: isobutyl 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 2-methylpropyl ester IUPAC Name: 2-methylpropyl 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 isobutyl ester Formula: C21H26N6O2 MolecularWeight: 394.47014

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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