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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC(=O)O)N(C(=N2)C3CNCCN3C(=O)O)CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC(=O)O)N(C(=N2)C3CNCCN3C(=O)O)CC=C

InChI

InChI=1S/C16H20N6O6/c1-3-5-21-11-13(19(2)15(26)22(14(11)25)8-10(23)24)18-12(21)9-7-17-4-6-20(9)16(27)28/h3,9,17H,1,4-8H2,2H3,(H,23,24)(H,27,28)