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

Systemtic Name: calcium 1,3-dimethyl-7H-purine-2,6-dione sulfate Openeye Name: calcium 1,3-dimethyl-7H-purine-2,6-dione sulfate CAS Name: calcium 1,3-dimethyl-7H-purine-2,6-dione sulfate IUPAC Name: calcium 1,3-dimethyl-7H-purine-2,6-dione sulfate Traditional Name: calcium theophylline sulfate Formula: C7H8CaN4O6S MolecularWeight: 316.30462

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.[O-]S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.[O-]S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C7H8N4O2.Ca.H2O4S/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;1-5(2,3)4/h3H,1-2H3,(H,8,9);;(H2,1,2,3,4)/q;+2;/p-2