magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-[oxidanidyl(oxidanyl)methyl]phenolate

Systemtic Name: magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-[oxidanidyl(oxidanyl)methyl]phenolate Openeye Name: magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-[hydroxy(oxido)methyl]phenolate CAS Name: magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-[hydroxy(oxido)methyl]phenolate IUPAC Name: magnesium; 1,3-dimethyl-7H-purine-2,6-dione; 2-[hydroxy(oxido)methyl]phenolate Traditional Name: magnesium; 2-[hydroxy(oxido)methyl]phenolate; theophylline Formula: C14H14MgN4O5 MolecularWeight: 342.58976

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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-].[Mg+2]

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C7H7O3.Mg/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);1-4,7-9H;/q;-1;+2/p-1