magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidanylbenzoate; pentahydrate

Systemtic Name: magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidanylbenzoate; pentahydrate Openeye Name: magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxybenzoate; pentahydrate CAS Name: magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxybenzoate; pentahydrate IUPAC Name: magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-hydroxybenzoate; pentahydrate Traditional Name: magnesium; salicylate; theophylline; pentahydrate Formula: C14H23MgN4O10+ MolecularWeight: 431.65822

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C7H6O3.Mg.5H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;8-6-4-2-1-3-5(6)7(9)10;;;;;;/h3H,1-2H3,(H,8,9);1-4,8H,(H,9,10);;5*1H2/q;;+2;;;;;/p-1