(4S,5R)-6-(1-amino-2-hydroxyethyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 166690
• Molecular Formular: C7H15NO6
• Molecular Mass: 209.1971
• Monoisotopic Mass: 209.08993721
• SMILES: [C@H]1([C@@H](C(C(OC1C(CO)N)O)O)O)O
• Canonical SMILES: OCC(C1OC(O)C([C@H]([C@H]1O)O)O)N
• InChI: InChI=1S/C7H15NO6/c8-2(1-9)6-4(11)3(10)5(12)7(13)14-6/h2-7,9-13H,1,8H2/t2?,3-,4+,5?,6?,7?/m0/s1
• InChIKey: FEYWYYOAKJBZRF-PXZVTOGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-6-(1-amino-2-hydroxyethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (4S,5R)-6-(1-amino-2-hydroxyethyl)oxane-2,3,4,5-tetrol
• Synonyms: (2S,3R,4S,5R,6R)-6-[(1R)-1-Amino-2-hydroxyethyl]oxane-2,3,4,5-tetrol; Destomic Aldehyde

Database IDs

• PubChem SID: 162260823
• PubChem CID: 46781214

CALCULATED PROPERTIES

• Acid pKa: 11.299598
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -6.2001634
• LogD (pH = 7.4): -4.525146
• Log P: -3.669756
• Molar Refractivity: 43.5434 cm^3
• Polarizability: 18.473001 Å^3
• Polar Surface Area: 136.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D297600

Destomic acid derivative.