tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxidanylidene-ethyl)-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxidanylidene-ethyl)-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxo-ethyl)-2,6-dioxo-purin-8-yl]piperazine-1-carboxylate CAS Name: 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxo-8-purinyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate Traditional Name: 4-[7-but-2-ynyl-2,6-diketo-3-(2-keto-2-methoxy-ethyl)purin-8-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H28N6O6 MolecularWeight: 460.48362

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N(C(=O)NC2=O)CC(=O)OC

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)OC(C)(C)C)N(C(=O)NC2=O)CC(=O)OC

InChI

InChI=1S/C21H28N6O6/c1-6-7-8-26-15-16(27(13-14(28)32-5)19(30)23-17(15)29)22-18(26)24-9-11-25(12-10-24)20(31)33-21(2,3)4/h8-13H2,1-5H3,(H,23,29,30)