Search Result : Detailed Informations

Low Mol Weight Allergen Name CAS# CID
Theosalicin 8065-51-8 66601656
Structure Other Information
Canonical SMILES CN1C=NC2=C1C(=O)NC(=O)N2C.C1=CC=C(C(=C1)C(=O)O)O.[Ca]
Iso SMILES CN1C=NC2=C1C(=O)NC(=O)N2C.C1=CC=C(C(=C1)C(=O)O)O.[Ca]
InChI InChI=1S/C7H8N4O2.C7H6O3.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);
InChI Key ZAUCFDDSPVNBJQ-UHFFFAOYSA-N
Formula C14H14CaN4O5
Mol Weight 358.36
XlogP3 0
Charge 0

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Synonyms Information
CAS Name calcium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoic acid
IUPAC Name calcium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoic acid
Openeye Name calcium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoic acid
Systematic Name calcium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoic acid
Tratitional Name calcium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoic acid