sodium; 1,3-dimethyl-7H-purine-2,6-dione; mercury(2+); 3-(2-methoxypropylcarbamoyl)-1,2,2-trimethyl-cyclopentane-1-carboxylate; hydroxide

Systemtic Name: sodium; 1,3-dimethyl-7H-purine-2,6-dione; mercury(2+); 3-(2-methoxypropylcarbamoyl)-1,2,2-trimethyl-cyclopentane-1-carboxylate; hydroxide Openeye Name: mercuric; sodium; 1,3-dimethyl-7H-purine-2,6-dione; 3-(2-methoxypropylcarbamoyl)-1,2,2-trimethyl-cyclopentanecarboxylate; hydroxide CAS Name: sodium; 1,3-dimethyl-7H-purine-2,6-dione; mercury(2+); 3-[(2-methoxypropylamino)-oxomethyl]-1,2,2-trimethyl-1-cyclopentanecarboxylate; hydroxide IUPAC Name: sodium; 1,3-dimethyl-7H-purine-2,6-dione; mercury(2+); 3-(2-methoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate; hydroxide Traditional Name: mercuric; sodium; 3-(2-methoxypropylcarbamoyl)-1,2,2-trimethyl-cyclopentanecarboxylate; theophylline; hydroxide Formula: C21H32HgN5NaO7 MolecularWeight: 690.08785

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(C(CCC1(C)C(=O)[O-])C(=O)NCC([CH2-])OC)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2.[OH-].[Na+].[Hg+2]

Isomeric SMILES

CC1(C(CCC1(C)C(=O)[O-])C(=O)NCC([CH2-])OC)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2.[OH-].[Na+].[Hg+2]

InChI

InChI=1S/C14H24NO4.C7H8N4O2.Hg.Na.H2O/c1-9(19-5)8-15-11(16)10-6-7-14(4,12(17)18)13(10,2)3;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;/h9-10H,1,6-8H2,2-5H3,(H,15,16)(H,17,18);3H,1-2H3,(H,8,9);;;1H2/q-1;;+2;+1;/p-2