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

Systemtic Name: (E)-4-[7-but-2-ynyl-1-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]but-2-enoic acid Openeye Name: (E)-4-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-yl-purin-3-yl)but-2-enoic acid CAS Name: (E)-4-[7-but-2-ynyl-1-methyl-2,6-dioxo-8-(1-piperazinyl)-3-purinyl]-2-butenoic acid IUPAC Name: (E)-4-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)but-2-enoic acid Traditional Name: (E)-4-(7-but-2-ynyl-2,6-diketo-1-methyl-8-piperazino-purin-3-yl)but-2-enoic acid Formula: C18H22N6O4 MolecularWeight: 386.40508

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H22N6O4/c1-3-4-9-23-14-15(20-17(23)22-11-7-19-8-12-22)24(10-5-6-13(25)26)18(28)21(2)16(14)27/h5-6,19H,7-12H2,1-2H3,(H,25,26)/b6-5+