(2,3,4-trihydroxy-3-methylbutoxy)phosphonic acid

• ChemBase ID: 125260
• Molecular Formular: C5H13O7P
• Molecular Mass: 216.126281
• Monoisotopic Mass: 216.03988939
• SMILES: CC(CO)(C(COP(=O)(O)O)O)O
• Canonical SMILES: OCC(C(COP(=O)(O)O)O)(O)C
• InChI: InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)
• InChIKey: XMWHRVNVKDKBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4-trihydroxy-3-methylbutoxy)phosphonic acid
• IUPAC Traditional name: 2,3,4-trihydroxy-3-methylbutoxyphosphonic acid
• Synonyms: 2-C-Methyl-D-erythritol 4-phosphate; 2-C-Methylerythritol 4-phosphate

Database IDs

• CAS Number: 206440-72-4
• PubChem SID: 162219610
• PubChem CID: 443198; 31
• CHEBI ID: 58262
• Chemspider ID: 10246067
• Wikipedia Title: 2-C-Methylerythritol_4-phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.4850845
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.719144
• LogD (pH = 7.4): -5.616525
• Log P: -2.3123384
• Molar Refractivity: 41.9897 cm^3
• Polarizability: 17.149603 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true