1,3,7-trimethylpurine-2,6-dione triiodide

Systemtic Name: 1,3,7-trimethylpurine-2,6-dione triiodide Openeye Name: 1,3,7-trimethylpurine-2,6-dione triiodide CAS Name: 1,3,7-trimethylpurine-2,6-dione triiodide IUPAC Name: 1,3,7-trimethylpurine-2,6-dione triiodide Traditional Name: caffeine triiodide Formula: C8H10I3N4O2- MolecularWeight: 574.90401

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.I[I-]I

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.I[I-]I

InChI

InChI=1S/C8H10N4O2.I3/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-3-2/h4H,1-3H3;/q;-1