disodium hydrate [(2S,3R)-3-methyloxiran-2-yl]phosphonate

• ChemBase ID: 191588
• Molecular Formular: C3H7Na2O5P
• Molecular Mass: 200.037981
• Monoisotopic Mass: 199.98264852
• SMILES: [C@H]1(O[C@@H]1C)P(=O)([O-])[O-].[Na+].[Na+].O
• Canonical SMILES: C[C@H]1O[C@H]1P(=O)([O-])[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C3H7O4P.2Na.H2O/c1-2-3(7-2)8(4,5)6;;;/h2-3H,1H3,(H2,4,5,6);;;1H2/q;2*+1;/p-2/t2-,3+;;;/m1.../s1
• InChIKey: HDTSCOOUICHWOR-NQIBLZRKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate [(2S,3R)-3-methyloxiran-2-yl]phosphonate
• IUPAC Traditional name: disodium hydrate (2S,3R)-3-methyloxiran-2-ylphosphonate

Database IDs

• PubChem SID: 164247498
• PubChem CID: 44658013

CALCULATED PROPERTIES

• Acid pKa: 1.2504967
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0407646
• LogD (pH = 7.4): -3.1824315
• Log P: -0.7377749
• Molar Refractivity: 23.6303 cm^3
• Polarizability: 10.472997 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+, H2O
• Classification: Derivatives & analogs of Natural Compounds