sodium; 2-oxidanylbenzoate; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: sodium; 2-oxidanylbenzoate; 1,3,7-trimethylpurine-2,6-dione Openeye Name: sodium; 2-hydroxybenzoate; 1,3,7-trimethylpurine-2,6-dione CAS Name: sodium; 2-hydroxybenzoate; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: sodium; 2-hydroxybenzoate; 1,3,7-trimethylpurine-2,6-dione Traditional Name: sodium; caffeine; salicylate Formula: C15H15N4NaO5 MolecularWeight: 354.29317

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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-])O.[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C8H10N4O2.C7H6O3.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-6-4-2-1-3-5(6)7(9)10;/h4H,1-3H3;1-4,8H,(H,9,10);/q;;+1/p-1