(2S,3R,4S,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

• ChemBase ID: 89012
• Molecular Formular: C6H13NO4
• Molecular Mass: 163.17172
• Monoisotopic Mass: 163.0844579
• SMILES: O[C@@H]1[C@@H]([C@@H](N[C@H]1CO)CO)O
• Canonical SMILES: OC[C@@H]1N[C@H]([C@H]([C@H]1O)O)CO
• InChI: InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6+/m0/s1
• InChIKey: PFYHYHZGDNWFIF-OMMKOOBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
• IUPAC Traditional name: (2S,3R,4S,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
• Synonyms: (2S,3R,4R,5S)-2,5-Bis(hydroxymethyl)-3,4-dihydroxypyrrolidine; (2S,3R,4R,5S)-2,5-Bis(hydroxymethyl)pyrrolidine-3,4-diol

Database IDs

• CAS Number: 105015-44-9
• MDL Number: MFCD00269933
• PubChem SID: 162075898
• PubChem CID: 11084205

CALCULATED PROPERTIES

• Acid pKa: 13.180374
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -5.8919373
• LogD (pH = 7.4): -4.375834
• Log P: -2.8857431
• Molar Refractivity: 36.5744 cm^3
• Polarizability: 15.1906805 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-162°C

Safety Information

• Storage Warning: Irritant/Store at -20°C

DETAILS

Apollo Scientific Ltd - OR4450T

A potent & specific glycosidase inhibitor. Shows potential as an agent.