(2-{[(2S)-2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 104514
• Molecular Formular: C26H54NO7P
• Molecular Mass: 523.683221
• Monoisotopic Mass: 523.3637897
• SMILES: CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCOC[C@H](OC(=O)C)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m0/s1
• InChIKey: HVAUUPRFYPCOCA-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2S)-2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: platelet-activating factor
• Synonyms: 3-O-Hexadecyl-2-O-acetyl-sn-glycero-1-phosphorylcholine; Enantio-PAF C-16; D-α-PHOSPHATIDYLCHOLINE-β-ACETYL-γ-O-HEXADECYL

Database IDs

• CAS Number: 117985-57-6
• PubChem SID: 162091593
• PubChem CID: 13871343

CALCULATED PROPERTIES

• Acid pKa: 1.8550608
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0381675
• LogD (pH = 7.4): 4.0382633
• Log P: 2.0146635
• Molar Refractivity: 151.6706 cm^3
• Polarizability: 56.56225 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02156226

Synthetic
Purity: 98%