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

Systemtic Name: sodium; [3-(3-carboxy-2-oxidanylidene-chromen-8-yl)-2-methoxy-propyl]mercury; 1,3-dimethyl-7H-purine-2,6-dione; hydrate Openeye Name: sodium; [3-(3-carboxy-2-oxo-chromen-8-yl)-2-methoxy-propyl]mercury; 1,3-dimethyl-7H-purine-2,6-dione; hydrate CAS Name: sodium; [3-(3-carboxy-2-oxo-1-benzopyran-8-yl)-2-methoxypropyl]mercury; 1,3-dimethyl-7H-purine-2,6-dione; hydrate IUPAC Name: sodium; [3-(3-carboxy-2-oxochromen-8-yl)-2-methoxypropyl]mercury; 1,3-dimethyl-7H-purine-2,6-dione; hydrate Traditional Name: sodium; [3-(3-carboxy-2-keto-chromen-8-yl)-2-methoxy-propyl]mercury; theophylline; hydrate Formula: C21H23HgN4NaO8+ MolecularWeight: 683.00909

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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].O.[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].O.[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;;;+1;