(6-{[2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}hexyl)trimethylazanium

• ChemBase ID: 105227
• Molecular Formular: C30H62NO7P
• Molecular Mass: 579.789541
• Monoisotopic Mass: 579.42638996
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCCCCCC[N+](C)(C)C)OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)C)COP(=O)(OCCCCCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C30H62NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25-35-27-30(38-29(2)32)28-37-39(33,34)36-26-23-20-18-21-24-31(3,4)5/h30H,6-28H2,1-5H3
• InChIKey: IJAODKNFSHBTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-{[2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}hexyl)trimethylazanium
• IUPAC Traditional name: (6-{[2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}hexyl)trimethylazanium
• Synonyms: 1-O-HEXADECYL-2-O-ACETYL-sn-GLYCERO-3-PHOSPHO-(N,N,N-TRIMETHYL)HEXANOLAMINE

Database IDs

• CAS Number: 99103-16-9
• PubChem SID: 162092294
• PubChem CID: 24906293

CALCULATED PROPERTIES

• Acid pKa: 1.9157491
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5046124
• LogD (pH = 7.4): 5.504723
• Log P: 3.4811232
• Molar Refractivity: 170.3826 cm^3
• Polarizability: 63.910275 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159119

Purity: 98%
Blocks platelet aggregation, secretion, and the production of IP₃ induced by platelet activating factor (PAF). PAF antagonist.

REFERENCES

• Tokumura, A., et al., J. Biol. Chem. , 260 : 12710, (1985).
• Rouis, M., et al., Biochem. Biophys. Res. Commun. , 20 : (suppl. II), 20, (1988).
• Buxton, D.B., et al., Biochem. Pharmacol. , 35 : 893, (1986).