sodium 5-carboxy-2,4-bis(oxidanylidene)-3-(phenylmethyl)-1H-pyrimidine-6-carboxylate hydrate

Systemtic Name: sodium 5-carboxy-2,4-bis(oxidanylidene)-3-(phenylmethyl)-1H-pyrimidine-6-carboxylate hydrate Openeye Name: sodium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate hydrate CAS Name: sodium 5-carboxy-2,4-dioxo-3-(phenylmethyl)-1H-pyrimidine-6-carboxylate hydrate IUPAC Name: sodium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate hydrate Traditional Name: sodium 3-benzyl-5-carboxy-2,4-diketo-1H-pyrimidine-6-carboxylate hydrate Formula: C13H11N2NaO7 MolecularWeight: 330.22541

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C(=O)C(=C(NC2=O)C(=O)[O-])C(=O)O.O.[Na+]

Isomeric SMILES

C1=CC=C(C=C1)CN2C(=O)C(=C(NC2=O)C(=O)[O-])C(=O)O.O.[Na+]

InChI

InChI=1S/C13H10N2O6.Na.H2O/c16-10-8(11(17)18)9(12(19)20)14-13(21)15(10)6-7-4-2-1-3-5-7;;/h1-5H,6H2,(H,14,21)(H,17,18)(H,19,20);;1H2/q;+1;/p-1