(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

• ChemBase ID: 127791
• Molecular Formular: C6H9O7-
• Molecular Mass: 193.13146
• Monoisotopic Mass: 193.03482763
• SMILES: [O-]C(=O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6+/m0/s1
• InChIKey: AEMOLEFTQBMNLQ-VCSGLWQLSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
• IUPAC Traditional name: iduronic acid
• Synonyms: L-Iduronic acid; D-ido-Hexuronic acid; IdoA; Iduronic acid

Database IDs

• CAS Number: 3402-98-0
• PubChem SID: 162222109
• PubChem CID: 11877134
• CHEBI ID: 28481
• Chemspider ID: 10051462
• KEGG ID: C06472
• MeSH Name: Iduronic+acid
• Wikipedia Title: Iduronic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.207791
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• Molar Refractivity: 46.6279 cm^3
• Polarizability: 15.090313 Å^3
• Polar Surface Area: 130.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true