4-[1-(carboxymethyl)-3-methyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]piperazine-1-carboxylic acid

Systemtic Name: 4-[1-(carboxymethyl)-3-methyl-2,6-bis(oxidanylidene)-7-prop-2-enyl-purin-8-yl]piperazine-1-carboxylic acid Openeye Name: 4-[7-allyl-1-(carboxymethyl)-3-methyl-2,6-dioxo-purin-8-yl]piperazine-1-carboxylic acid CAS Name: 4-[1-(carboxymethyl)-3-methyl-2,6-dioxo-7-prop-2-enyl-8-purinyl]-1-piperazinecarboxylic acid IUPAC Name: 4-[1-(carboxymethyl)-3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl]piperazine-1-carboxylic acid Traditional Name: 4-[7-allyl-1-(carboxymethyl)-2,6-diketo-3-methyl-purin-8-yl]piperazine-1-carboxylic acid Formula: C16H20N6O6 MolecularWeight: 392.3666

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC(=O)O)N(C(=N2)N3CCN(CC3)C(=O)O)CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC(=O)O)N(C(=N2)N3CCN(CC3)C(=O)O)CC=C

InChI

InChI=1S/C16H20N6O6/c1-3-4-21-11-12(18(2)15(26)22(13(11)25)9-10(23)24)17-14(21)19-5-7-20(8-6-19)16(27)28/h3H,1,4-9H2,2H3,(H,23,24)(H,27,28)