3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphonato}oxy)ethyl]-1,3-thiazol-3-ium hydrate

• ChemBase编号: 153766
• 分子式: C28H55N2O8PS
• 平均质量: 610.783661
• 单一同位素质量: 610.34167436
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[n+]1ccsc1)OC.O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)(OCC[n+]1ccsc1)[O-])OC.O
• InChI: InChI=1S/C28H53N2O7PS.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30;/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33);1H2
• InChIKey: QVRNNMBNYYSVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphonato}oxy)ethyl]-1,3-thiazol-3-ium hydrate
• IUPAC传统名: 3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphonato}oxy)ethyl]-1,3-thiazol-3-ium hydrate
• 别名: (±)-[3-(N-Octadecylcarbamoyloxy)-2-methoxy]propyl 2-thiazolioethyl phosphate hydrate; CV-3988 hydrate

登记号

• CAS号: 85703-73-7(anhydrous)
• MDL号: MFCD19053159
• PubChem SID: 24278829; 162247905
• PubChem CID: 71311725

理论计算性质

• Acid pKa: 1.8607527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1923907
• LogD (pH = 7.4): 3.1910145
• Log P: 4.367396
• 摩尔折射率: 154.7224 cm^3
• 极化性: 62.062176 Å^3
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL; ethanol: ≥10 mg/mL
• 外观: off-white powder

安全信息

• 保存条件: desiccated
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... PTAFR(5724)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C28H53N2O7PS · xH2O

详细说明

Sigma Aldrich - C7238

Biochem/physiol Actions
Competitive PAF receptor antagonist. Inhibits PAF-induced human platelet aggregation (3-30 μM) and bronchoconstriction in the guinea pig.