2-[7-but-2-ynyl-3-(2-methoxy-2-oxidanylidene-ethyl)-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]ethanoic acid

Systemtic Name: 2-[7-but-2-ynyl-3-(2-methoxy-2-oxidanylidene-ethyl)-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]ethanoic acid Openeye Name: 2-[7-but-2-ynyl-3-(2-methoxy-2-oxo-ethyl)-2,6-dioxo-8-piperazin-1-yl-purin-1-yl]acetic acid CAS Name: 2-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxo-8-(1-piperazinyl)-1-purinyl]acetic acid IUPAC Name: 2-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid Traditional Name: 2-[7-but-2-ynyl-2,6-diketo-3-(2-keto-2-methoxy-ethyl)-8-piperazino-purin-1-yl]acetic acid Formula: C18H22N6O6 MolecularWeight: 418.40388

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC(=O)O)CC(=O)OC

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC(=O)O)CC(=O)OC

InChI

InChI=1S/C18H22N6O6/c1-3-4-7-22-14-15(20-17(22)21-8-5-19-6-9-21)23(11-13(27)30-2)18(29)24(16(14)28)10-12(25)26/h19H,5-11H2,1-2H3,(H,25,26)