1,3-dimethyl-7H-purine-2,6-dione; ethyl sulfate

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; ethyl sulfate Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; ethyl sulfate CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; ethyl sulfate IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; ethyl sulfate Traditional Name: ethyl sulfate; theophylline Formula: C9H13N4O6S- MolecularWeight: 305.28772

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOS(=O)(=O)[O-].CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CCOS(=O)(=O)[O-].CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C7H8N4O2.C2H6O4S/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2-6-7(3,4)5/h3H,1-2H3,(H,8,9);2H2,1H3,(H,3,4,5)/p-1