1,3-dimethyl-7H-purine-2,6-dione; [2-methoxy-3-[(4-oxidanyl-4-oxidanylidene-butanoyl)carbamoylamino]propyl]mercury; hydrate

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; [2-methoxy-3-[(4-oxidanyl-4-oxidanylidene-butanoyl)carbamoylamino]propyl]mercury; hydrate Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; [3-[(4-hydroxy-4-oxo-butanoyl)carbamoylamino]-2-methoxy-propyl]mercury; hydrate CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; [3-[[[(4-hydroxy-1,4-dioxobutyl)amino]-oxomethyl]amino]-2-methoxypropyl]mercury; hydrate IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; [3-[(4-hydroxy-4-oxobutanoyl)carbamoylamino]-2-methoxypropyl]mercury; hydrate Traditional Name: [3-[(4-hydroxy-4-keto-butanoyl)carbamoylamino]-2-methoxy-propyl]mercury; theophylline; hydrate Formula: C16H25HgN6O8 MolecularWeight: 629.9951

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CNC(=O)NC(=O)CCC(=O)O)C[Hg].O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CNC(=O)NC(=O)CCC(=O)O)C[Hg].O

InChI

InChI=1S/C9H15N2O5.C7H8N4O2.Hg.H2O/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;/h6H,1,3-5H2,2H3,(H,13,14)(H2,10,11,12,15);3H,1-2H3,(H,8,9);;1H2