sodium; [3-(3-carboxylato-2-oxidanylidene-chromen-8-yl)-2-methoxy-propyl]mercury(1+); 1,3-dimethyl-7H-purine-2,6-dione; hydroxide

Systemtic Name: sodium; [3-(3-carboxylato-2-oxidanylidene-chromen-8-yl)-2-methoxy-propyl]mercury(1+); 1,3-dimethyl-7H-purine-2,6-dione; hydroxide Openeye Name: sodium; [3-(3-carboxylato-2-oxo-chromen-8-yl)-2-methoxy-propyl]mercury(1+); 1,3-dimethyl-7H-purine-2,6-dione; hydroxide CAS Name: sodium; [3-(3-carboxylato-2-oxo-1-benzopyran-8-yl)-2-methoxypropyl]mercury(1+); 1,3-dimethyl-7H-purine-2,6-dione; hydroxide IUPAC Name: sodium; [3-(3-carboxylato-2-oxochromen-8-yl)-2-methoxypropyl]mercury(1+); 1,3-dimethyl-7H-purine-2,6-dione; hydroxide Traditional Name: sodium; [3-(3-carboxylato-2-keto-chromen-8-yl)-2-methoxy-propyl]mercury(1+); theophylline; hydroxide Formula: C21H21HgN4NaO8 MolecularWeight: 680.99321

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H13O5.C7H8N4O2.Hg.Na.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;;2*+1;/p-2