sodium {[(1R,2S,3R,4R,5R,6R)-4-({[(2R)-2,3-bis(acetyloxy)propoxy]phosphinato}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

• ChemBase编号: 153099
• 分子式: C13H23NaO16P2
• 平均质量: 520.249412
• 单一同位素质量: 520.0359022
• SMILES: CC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)C.[Na+]
• Canonical SMILES: CC(=O)O[C@@H](COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)OP(=O)(O)O)[O-])COC(=O)C.[Na+]
• InChI: InChI=1S/C13H24O16P2.Na/c1-5(14)25-3-7(27-6(2)15)4-26-31(23,24)29-13-10(18)8(16)12(9(17)11(13)19)28-30(20,21)22;/h7-13,16-19H,3-4H2,1-2H3,(H,23,24)(H2,20,21,22);/q;+1/p-1/t7-,8-,9+,10-,11-,12+,13+;/m1./s1
• InChIKey: IYWWAIDNKUGOKS-UMAYXMHOSA-M

名称和登记号

名称

• IUPAC标准名: sodium {[(1R,2S,3R,4R,5R,6R)-4-({[(2R)-2,3-bis(acetyloxy)propoxy]phosphinato}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
• IUPAC传统名: sodium [(1R,2S,3R,4R,5R,6R)-4-{[(2R)-2,3-bis(acetyloxy)propoxyphosphinato]oxy}-2,3,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
• 别名: L-α-Phosphatidylinositol 4-phosphate sodium salt; Diphosphoinositide sodium salt; PIP; PdtInsP; Phosphatidylinositol 4-phosphate sodium salt

登记号

• MDL号: MFCD00167002
• PubChem SID: 162247239
• PubChem CID: 71311584

理论计算性质

• Acid pKa: 1.078359
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -8.895516
• LogD (pH = 7.4): -10.045767
• Log P: -4.089367
• 摩尔折射率: 91.4392 cm^3
• 极化性: 38.94435 Å^3
• 极化表面积: 258.87 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: chloroform/methanol/0.5 M HCl (10:5:1): soluble20 mg/mL, clear, faintly yellow

安全信息

• 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

产品相关信息

• 纯度: ~95% (TLC)
• 生物来源: from bovine brain
• 运输包装: dry ice

详细说明

Sigma Aldrich - 79404

Other Notes
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