{2-[(2-methoxy-3-octadecanamidopropyl phosphonato)oxy]ethyl}trimethylazanium

• ChemBase编号: 134320
• 分子式: C27H57N2O6P
• 平均质量: 536.725041
• 单一同位素质量: 536.39542418
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(OCC[N+](C)(C)C)[O-])OC
• InChI: InChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)28-24-26(33-5)25-35-36(31,32)34-23-22-29(2,3)4/h26H,6-25H2,1-5H3,(H-,28,30,31,32)
• InChIKey: KTJPWDKOKGANNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2-methoxy-3-octadecanamidopropyl phosphonato)oxy]ethyl}trimethylazanium
• IUPAC传统名: {2-[(2-methoxy-3-octadecanamidopropyl phosphonato)oxy]ethyl}trimethylazanium
• 别名: rac-2-Methoxy-3-octadecanamido-1-propylphosphocholine; 4-Hydroxy-7-methoxy-N,N,N-trimethyl-10-oxo-3,5-dioxa-9-aza-4-phosphaheptacosan-1-aminium 4-Oxide Hydrate; rac-3-Octadecanamido-2-Methoxypropan-1-ol Phosphocholine

登记号

• CAS号: 163702-19-0
• MDL号: MFCD00270057
• PubChem SID: 24897217; 162228597
• PubChem CID: 5030

理论计算性质

• Acid pKa: 1.8610868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.019348
• LogD (pH = 7.4): 4.019446
• Log P: 3.0979667
• 摩尔折射率: 158.1767 cm^3
• 极化性: 58.83276 Å^3
• 极化表面积: 96.92 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Colourless Amorphous Solid

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: >96% (TLC)
• 杂质: ≤0.5 mol/mol (NH4)2CO3

详细说明

Sigma Aldrich - M8045

Biochem/physiol Actions
Protein kinase C inhibitor.

Toronto Research Chemicals - O235000

Shows strong inhibitory action against neoplastic cell growth in vitro as well as inhibiting Protein Kinase C.

参考文献

• Marx, M.H., et al.: J. Med. Chem., 31, 858 (1988)