1,3-dimethyl-7H-purine-2,6-dione; mercury(2+); 8-(2-methoxypropyl)-2-oxidanylidene-chromene-3-carboxylic acid; hydroxide

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; mercury(2+); 8-(2-methoxypropyl)-2-oxidanylidene-chromene-3-carboxylic acid; hydroxide Openeye Name: mercuric; 1,3-dimethyl-7H-purine-2,6-dione; 8-(2-methoxypropyl)-2-oxo-chromene-3-carboxylic acid; hydroxide CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; mercury(2+); 8-(2-methoxypropyl)-2-oxo-1-benzopyran-3-carboxylic acid; hydroxide IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; mercury(2+); 8-(2-methoxypropyl)-2-oxochromene-3-carboxylic acid; hydroxide Traditional Name: mercuric; 2-keto-8-(2-methoxypropyl)chromene-3-carboxylic acid; theophylline; hydroxide Formula: C21H22HgN4O8 MolecularWeight: 659.01138

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC([CH2-])CC1=CC=CC2=C1OC(=O)C(=C2)C(=O)O.[OH-].[Hg+2]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC([CH2-])CC1=CC=CC2=C1OC(=O)C(=C2)C(=O)O.[OH-].[Hg+2]

InChI

InChI=1S/C14H13O5.C7H8N4O2.Hg.H2O/c1-8(18-2)6-9-4-3-5-10-7-11(13(15)16)14(17)19-12(9)10;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;/h3-5,7-8H,1,6H2,2H3,(H,15,16);3H,1-2H3,(H,8,9);;1H2/q-1;;+2;/p-1