(2-{[(2S)-2-hydroxy-3-(triphenylmethoxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 179320
• Molecular Formular: C27H34NO6P
• Molecular Mass: 499.535721
• Monoisotopic Mass: 499.21237444
• SMILES: C([C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O)OP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: O[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C27H34NO6P/c1-28(2,3)19-20-33-35(30,31)34-22-26(29)21-32-27(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,29H,19-22H2,1-3H3/t26-/m0/s1
• InChIKey: VEYOUVRPQAMQNX-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2S)-2-hydroxy-3-(triphenylmethoxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[(2S)-2-hydroxy-3-(triphenylmethoxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: (4R)-4,7-Dihydroxy-N,N,N-trimethyl-1,1,1-triphenyl-2,6,8-trioxa-7-phosphadecan-10-aminium 7-Oxide Inner Salt; (7R)-4,7-Dihydroxy-N,N,N-trimethyl-10,10,10-triphenyl-3,5,9-trioxa-4-phosphadecan-1-aminium 4-Oxide Inner Salt; 1-O-Trityl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 103675-56-5
• PubChem SID: 164235230
• PubChem CID: 11488901

CALCULATED PROPERTIES

• Acid pKa: 1.8553439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.095274
• LogD (pH = 7.4): 2.09537
• Log P: 0.07177021
• Molar Refractivity: 148.4837 cm^3
• Polarizability: 53.84185 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere

DETAILS

Toronto Research Chemicals - T887930

Intermediate in the synthesis of glycerophospholipids act as regulators of various enzyme activities.

REFERENCES

• Perides, G., et al.: J. Biol. Chem., 262, 13742 (1987)