(2S,3R,4R,5R)-5-azido-3,4,6-trihydroxyoxane-2-carboxylic acid

• ChemBase ID: 160995
• Molecular Formular: C6H9N3O6
• Molecular Mass: 219.15216
• Monoisotopic Mass: 219.04913502
• SMILES: [C@H]1([C@@H]([C@@H](C(O[C@H]1C(=O)O)O)N=[N+]=[N-])O)O
• Canonical SMILES: [N-]=[N+]=N[C@@H]1C(O)O[C@H]([C@@H]([C@@H]1O)O)C(=O)O
• InChI: InChI=1S/C6H9N3O6/c7-9-8-1-2(10)3(11)4(5(12)13)15-6(1)14/h1-4,6,10-11,14H,(H,12,13)/t1-,2-,3-,4+,6?/m1/s1
• InChIKey: LHNGMVUPXLPGAZ-BZINKQHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R)-5-azido-3,4,6-trihydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: (2S,3R,4R,5R)-5-azido-3,4,6-trihydroxyoxane-2-carboxylic acid
• Synonyms: 2-Azido-2-deoxygalacturonic Acid; 2-Azido-2-deoxy-D-galacturonic Acid

Database IDs

• PubChem SID: 162255130
• PubChem CID: 71313570

CALCULATED PROPERTIES

• Acid pKa: 3.0241563
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.3464775
• LogD (pH = 7.4): -5.377652
• Log P: -1.7919203
• Molar Refractivity: 42.0833 cm^3
• Polarizability: 16.917675 Å^3
• Polar Surface Area: 136.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Syrup