decasodium (1S,2S,3S,4S,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate

• ChemBase编号: 154491
• 分子式: C6H7Na10O21P5
• 平均质量: 799.873685
• 单一同位素质量: 799.7144832
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]([C@@H]([C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H17O21P5.10Na/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13;;;;;;;;;;/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22);;;;;;;;;;/q;10*+1/p-10/t1-,2-,3-,4+,5-,6-;;;;;;;;;;/m0........../s1
• InChIKey: GFGCWCIISVRGOQ-HSYGTAAMSA-D

名称和登记号

名称

• IUPAC标准名: decasodium (1S,2S,3S,4S,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
• IUPAC传统名: decasodium (1S,2S,3S,4S,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate
• 别名: L-myo-Inositol 1,2,3,4,5-pentakis-phosphate decasodium salt; D-myo-Inositol 1,2,3,5,6-pentakis-phosphate decasodium salt; L-myo-Inositol 1,2,4,5,6-pentakis-phosphate decasodium salt; D-myo-Inositol 2,3,4,5,6-pentakis-phosphate decasodium salt; D-myo-Inositol 1,2,3,4,5-pentakis-phosphate decasodium salt; L-myo-Inositol 1,2,3,5,6-pentakis-phosphate decasodium salt

登记号

• CAS号: 134176-37-7(freeacid)
• MDL号: MFCD08703013
• PubChem SID: 162248630
• PubChem CID: 71311877

理论计算性质

• Acid pKa: 0.18812706
• 质子受体: 16
• 质子供体: 1
• LogD (pH = 5.5): -14.501955
• LogD (pH = 7.4): -19.744932
• Log P: -4.39984
• 摩尔折射率: 78.9225 cm^3
• 极化性: 37.299248 Å^3
• 极化表面积: 382.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥80% (HPLC); ≥85% (HPLC)
• Empirical Formula (Hill Notation): C6H7Na10O21P5

详细说明

Sigma Aldrich - 76667

Biochem/physiol Actions
Intermediate in inositol phosphate metabolism. Inositides have an important impact on diverse areas of cellular regulation1.

Sigma Aldrich - 07497

Biochem/physiol Actions
D-myo-Inositol 2,3,4,5,6-pentakis-phosphate was shown to be a ligand for the pleckstrin PH domain. 1

Sigma Aldrich - 51351

Biochem/physiol Actions
Inositides have an important impact on diverse areas of cellular regulation1.