ethyl (E)-4-[7-but-2-ynyl-1-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]but-2-enoate

Systemtic Name: ethyl (E)-4-[7-but-2-ynyl-1-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]but-2-enoate Openeye Name: ethyl (E)-4-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-yl-purin-3-yl)but-2-enoate CAS Name: (E)-4-[7-but-2-ynyl-1-methyl-2,6-dioxo-8-(1-piperazinyl)-3-purinyl]-2-butenoic acid ethyl ester IUPAC Name: ethyl (E)-4-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)but-2-enoate Traditional Name: (E)-4-(7-but-2-ynyl-2,6-diketo-1-methyl-8-piperazino-purin-3-yl)but-2-enoic acid ethyl ester Formula: C20H26N6O4 MolecularWeight: 414.45824

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CCN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC#CC

Isomeric SMILES

CCOC(=O)/C=C/CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC#CC

InChI

InChI=1S/C20H26N6O4/c1-4-6-11-25-16-17(22-19(25)24-13-9-21-10-14-24)26(20(29)23(3)18(16)28)12-7-8-15(27)30-5-2/h7-8,21H,5,9-14H2,1-3H3/b8-7+