sodium; [3-(5-carboxylato-2-oxidanylidene-pyridin-1-yl)-2-methoxy-propyl]mercury; 1,3-dimethyl-7H-purine-2,6-dione; hydrate

Systemtic Name: sodium; [3-(5-carboxylato-2-oxidanylidene-pyridin-1-yl)-2-methoxy-propyl]mercury; 1,3-dimethyl-7H-purine-2,6-dione; hydrate Openeye Name: sodium; [3-(5-carboxylato-2-oxo-1-pyridyl)-2-methoxy-propyl]mercury; 1,3-dimethyl-7H-purine-2,6-dione; hydrate CAS Name: sodium; [3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury; 1,3-dimethyl-7H-purine-2,6-dione; hydrate IUPAC Name: sodium; [3-(5-carboxylato-2-oxopyridin-1-yl)-2-methoxypropyl]mercury; 1,3-dimethyl-7H-purine-2,6-dione; hydrate Traditional Name: sodium; [3-(5-carboxylato-2-keto-1-pyridyl)-2-methoxy-propyl]mercury; theophylline; hydrate Formula: C17H21HgN5NaO7 MolecularWeight: 630.95771

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CN1C=C(C=CC1=O)C(=O)[O-])C[Hg].O.[Na+]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CN1C=C(C=CC1=O)C(=O)[O-])C[Hg].O.[Na+]

InChI

InChI=1S/C10H12NO4.C7H8N4O2.Hg.Na.H2O/c1-7(15-2)5-11-6-8(10(13)14)3-4-9(11)12;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;/h3-4,6-7H,1,5H2,2H3,(H,13,14);3H,1-2H3,(H,8,9);;;1H2/q;;;+1;/p-1