sodium 1,3,7-trimethylpurine-2,6-dione benzoate

Systemtic Name: sodium 1,3,7-trimethylpurine-2,6-dione benzoate Openeye Name: sodium 1,3,7-trimethylpurine-2,6-dione benzoate CAS Name: sodium 1,3,7-trimethylpurine-2,6-dione benzoate IUPAC Name: sodium 1,3,7-trimethylpurine-2,6-dione benzoate Traditional Name: sodium caffeine benzoate Formula: C15H15N4NaO4 MolecularWeight: 338.29377

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-].[Na+]

Isomeric SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-].[Na+]

InChI

InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1