2-amino-2-(hydroxymethyl)propane-1,3-diol; [(2S,3R)-3-methyloxiran-2-yl]phosphonic acid

• ChemBase ID: 313101
• Molecular Formular: C7H18NO7P
• Molecular Mass: 259.194081
• Monoisotopic Mass: 259.08208855
• SMILES: O1[C@@H]([C@@H]1P(=O)(O)O)C.C(CO)(CO)(N)CO
• Canonical SMILES: C[C@H]1O[C@H]1P(=O)(O)O.OCC(CO)(CO)N
• InChI: InChI=1S/C4H11NO3.C3H7O4P/c5-4(1-6,2-7)3-8;1-2-3(7-2)8(4,5)6/h6-8H,1-3,5H2;2-3H,1H3,(H2,4,5,6)/t;2-,3+/m.1/s1
• InChIKey: QZJIMDIBFFHQDW-RCROYASPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(hydroxymethyl)propane-1,3-diol; [(2S,3R)-3-methyloxiran-2-yl]phosphonic acid
• IUPAC Traditional name: (2S,3R)-3-methyloxiran-2-ylphosphonic acid; tris buffer
• Synonyms: Phosphomycin Tromethamine; Phosphonomycin Tromethamine; fosfomycin tromethamine

Database IDs

• CAS Number: 78964-85-9

CALCULATED PROPERTIES

• Acid pKa: 1.2504967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0407646
• LogD (pH = 7.4): -3.1824315
• Log P: -0.7377749
• Molar Refractivity: 25.8737 cm^3
• Polarizability: 10.712277 Å^3
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: tromethamine