hexasodium (1R,2R,8R,9R,15R,16S)-4,6,11,13,18,20-hexaoxo-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane-4,6,11,13,18,20-hexakis(olate)

• ChemBase编号: 171648
• 分子式: C6H6Na6O21P6
• 平均质量: 737.880426
• 单一同位素质量: 737.72134268
• SMILES: [C@H]12[C@@H]([C@@H]3[C@@H]([C@@H]4[C@H]1OP(=O)(OP(=O)(O4)[O-])[O-])OP(=O)(OP(=O)(O3)[O-])[O-])OP(=O)(OP(=O)(O2)[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]P1(=O)O[C@@H]2[C@H](OP(=O)(O1)[O-])[C@H]1OP(=O)([O-])OP(=O)(O[C@@H]1[C@@H]1[C@@H]2OP(=O)([O-])OP(=O)(O1)[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H12O21P6.6Na/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5;;;;;;/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;;;/q;6*+1/p-6/t1-,2-,3-,4+,5-,6-;;;;;;/m0....../s1
• InChIKey: DTOYSAZRROROSE-JFDZSQFASA-H

名称和登记号

名称

• IUPAC标准名: hexasodium (1R,2R,8R,9R,15R,16S)-4,6,11,13,18,20-hexaoxo-3,5,7,10,12,14,17,19,21-nonaoxa-4λ^5,6λ^5,11λ^5,13λ^5,18λ^5,20λ^5-hexaphosphatetracyclo[14.5.0.0^2,^8.0^9,^1^5]henicosane-4,6,11,13,18,20-hexakis(olate)
• IUPAC传统名: hexasodium (1R,2R,8R,9R,15R,16S)-4,6,11,13,18,20-hexaoxo-3,5,7,10,12,14,17,19,21-nonaoxa-4λ^5,6λ^5,11λ^5,13λ^5,18λ^5,20λ^5-hexaphosphatetracyclo[14.5.0.0^2,^8.0^9,^1^5]henicosane-4,6,11,13,18,20-hexakis(olate)
• 别名: ITTP Hexasodium Salt; myo-Inositol Cyclic 1,2:3,4:5,6-Tris(dihydrogen pyrophosphate)) Hexasodium Salt; myo-Inositol Cyclic 1,2:3,4:5,6-Tris(P,P'-dihydrogen diphosphate) Hexasodium Salt; myo-Inositol Trispyrophosphate Hexasodium Salt

登记号

• CAS号: 23103-35-7
• PubChem SID: 164227558
• PubChem CID: 10439980

理论计算性质

• Acid pKa: 1.3366566
• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): -15.891868
• LogD (pH = 7.4): -16.966328
• Log P: -2.7284899
• 摩尔折射率: 82.9452 cm^3
• 极化性: 39.304512 Å^3
• 极化表面积: 323.85 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White Solid
• 熔点: 281-286°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - I666020

A novel membrane-permeant allosteric effector of hemoglobin (Hb), enhances the regulated oxygen release capacity of red blood cells, thus counteracting the effects of hypoxia in diseases such as cancer and cardiovascular ailments.

参考文献

• Duarte,C.D. et al.: Chembiochem., 11, 2543 (2010)
• Biolo, A. et al.: Proc. Nat. Acad. Sci. U.S.A., 106, 1926 (2010)