sodium tetrahydrate (2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5-tetramethyloxan-2-yl hydrogen phosphate

• ChemBase编号: 295231
• 分子式: C10H28NaO13P
• 平均质量: 410.285051
• 单一同位素质量: 410.11652187
• SMILES: C[C@]1(C(O[C@](C(C1(C)O)(C)O)(C)OP(=O)(O)[O-])CO)O.O.O.O.O.[Na+]
• Canonical SMILES: OCC1O[C@](C)(OP(=O)(O)[O-])C(C([C@]1(C)O)(C)O)(C)O.O.O.O.O.[Na+]
• InChI: InChI=1S/C10H21O9P.Na.4H2O/c1-7(12)6(5-11)18-10(4,19-20(15,16)17)9(3,14)8(7,2)13;;;;;/h6,11-14H,5H2,1-4H3,(H2,15,16,17);;4*1H2/q;+1;;;;/p-1/t6?,7-,8?,9?,10-;;;;;/m1...../s1
• InChIKey: XUTYLKKRUHIGHZ-CFLFAVJSSA-M

名称和登记号

名称

• IUPAC标准名: sodium tetrahydrate (2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5-tetramethyloxan-2-yl hydrogen phosphate
• IUPAC传统名: sodium tetrahydrate (2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5-tetramethyloxan-2-yl hydrogen phosphate
• 别名: α-D-葡萄糖-1-磷酸二钠盐四水合物; alpha-D-Glucose-1-phosphate disodium salt tetrahydrate

登记号

• CAS号: 56401-20-8
• EC号: 260-154-1
• MDL号: MFCD00150839
• PubChem SID: 180680762
• PubChem CID: 73995017

理论计算性质

• Acid pKa: 1.2796365
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -4.3941603
• LogD (pH = 7.4): -5.413063
• Log P: -1.9663125
• 摩尔折射率: 64.611 cm^3
• 极化性: 26.809675 Å^3
• 极化表面积: 159.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ca 138°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 98%