2-[7-but-2-ynyl-3-(2,2-dimethylpropanoyloxymethyl)-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylic acid

Systemtic Name: 2-[7-but-2-ynyl-3-(2,2-dimethylpropanoyloxymethyl)-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylic acid Openeye Name: 2-[7-but-2-ynyl-3-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-purin-8-yl]piperazine-1-carboxylic acid CAS Name: 2-[7-but-2-ynyl-3-[(2,2-dimethyl-1-oxopropoxy)methyl]-2,6-dioxo-8-purinyl]-1-piperazinecarboxylic acid IUPAC Name: 2-[7-but-2-ynyl-3-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid Traditional Name: 2-[7-but-2-ynyl-2,6-diketo-3-(pivaloyloxymethyl)purin-8-yl]piperazine-1-carboxylic acid Formula: C20H26N6O6 MolecularWeight: 446.45704

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C(=NC2=C1C(=O)NC(=O)N2COC(=O)C(C)(C)C)C3CNCCN3C(=O)O

Isomeric SMILES

CC#CCN1C(=NC2=C1C(=O)NC(=O)N2COC(=O)C(C)(C)C)C3CNCCN3C(=O)O

InChI

InChI=1S/C20H26N6O6/c1-5-6-8-25-13-15(22-14(25)12-10-21-7-9-24(12)19(30)31)26(18(29)23-16(13)27)11-32-17(28)20(2,3)4/h12,21H,7-11H2,1-4H3,(H,30,31)(H,23,27,29)