{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxy)oxan-2-yl]methoxy}vanadiumoylol

• ChemBase编号: 3987
• 分子式: C6H13O12PV
• 平均质量: 359.075481
• 单一同位素质量: 358.95842199
• SMILES: O[C@@H]1[C@@H](O)[C@H](CO[V](=O)(=O)O)O[C@H](OP(=O)(O)O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](CO[V](=O)(=O)O)O[C@@H]([C@H]1O)OP(=O)(O)O
• InChI: InChI=1S/C6H12O9P.H2O.2O.V/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;/h2-6,8-10H,1H2,(H2,11,12,13);1H2;;;/q-1;;;;+2/p-1/t2-,3-,4+,5-,6+;;;;/m0..../s1
• InChIKey: SYRDAPWACIANBN-DPXSRCRQSA-M

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxy)oxan-2-yl]methoxy}vanadiumoylol
• IUPAC传统名: {[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxy)oxan-2-yl]methoxy}vanadiumoylol
• 别名: Alpha-D-Glucose-1-Phosphate-6-Vanadate

登记号

• PubChem SID: 160967422; 46507742
• PubChem CID: 46936967

理论计算性质

JChem

• Acid pKa: 1.1553763
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -6.414001
• LogD (pH = 7.4): -7.5164065
• Log P: -4.0783
• 摩尔折射率: 51.0323 cm^3
• 极化性: 24.839886 Å^3
• 极化表面积: 200.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.06
• LOG S: -1.59
• 溶解度: 9.16e+00 g/l

详细说明

DrugBank - DB04397

Drug information: experimental