(2R,3S)-2,3,4-trihydroxybutanoic acid

• ChemBase ID: 129887
• Molecular Formular: C4H8O5
• Molecular Mass: 136.10332
• Monoisotopic Mass: 136.03717336
• SMILES: OC(=O)[C@H](O)[C@@H](O)CO
• Canonical SMILES: OC[C@@H]([C@H](C(=O)O)O)O
• InChI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
• InChIKey: JPIJQSOTBSSVTP-STHAYSLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2,3,4-trihydroxybutanoic acid
• IUPAC Traditional name: threonate
• Synonyms: Threonic acid; Threonate

Database IDs

• CAS Number: 3909-12-4
• PubChem SID: 162224173
• PubChem CID: 5460407
• Wikipedia Title: Threonic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.4007287
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.2359514
• LogD (pH = 7.4): -5.551807
• Log P: -2.1490743
• Molar Refractivity: 26.346 cm^3
• Polarizability: 10.792658 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true