(2R,3R,4S,5R)-5-{[(1S)-1-hydroxyethyl]amino}hexane-1,2,3,4,6-pentol

• ChemBase ID: 2501
• Molecular Formular: C8H19NO6
• Molecular Mass: 225.23956
• Monoisotopic Mass: 225.12123733
• SMILES: C[C@H](O)N[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)N[C@@H](O)C
• InChI: InChI=1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7-,8-/m0/s1
• InChIKey: OUBSZQOZVSSBQR-SHGPDSBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-5-{[(1S)-1-hydroxyethyl]amino}hexane-1,2,3,4,6-pentol
• IUPAC Traditional name: @N-acetylmannosaminitol
• Synonyms: N-Acetylmannosaminitol

Database IDs

• PubChem SID: 160965951; 46507932
• PubChem CID: 46936489

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.784081
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -5.9623322
• LogD (pH = 7.4): -4.262499
• Log P: -3.7547884
• Molar Refractivity: 50.7798 cm^3
• Polarizability: 20.908655 Å^3
• Polar Surface Area: 133.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.17
• LOG S: -0.18
• Solubility (Water): 1.48e+02 g/l

DETAILS

DrugBank - DB02787

Drug information: experimental