calcium 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate

Systemtic Name: calcium 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate Openeye Name: calcium 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetate CAS Name: calcium 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetate IUPAC Name: calcium 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate Traditional Name: calcium 2-(2,6-diketo-1,3-dimethyl-purin-7-yl)acetate Formula: C18H18CaN8O8 MolecularWeight: 514.46232

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)[O-].CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)[O-].[Ca+2]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)[O-].CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)[O-].[Ca+2]

InChI

InChI=1S/2C9H10N4O4.Ca/c2*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;/h2*4H,3H2,1-2H3,(H,14,15);/q;;+2/p-2