{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

• ChemBase编号: 2580
• 分子式: C6H13O9P
• 平均质量: 260.135781
• 单一同位素质量: 260.02971863
• SMILES: O1C([C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO)OP(=O)(O)O
• Canonical SMILES: OC[C@H]1OC(OP(=O)(O)O)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1
• InChIKey: HXXFSFRBOHSIMQ-QTVWNMPRSA-N

名称和登记号

名称

• IUPAC标准名: {[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
• IUPAC传统名: D-mannose 1-phosphate; mannose 1-phosphate
• 别名: Mannose-1-P; D-mannose-1-phosphate; D-Mannopyranose-1-phosphate; Mannose 1-phosphate; D-Mannose 1-Phosphate

登记号

• CAS号: 27251-84-9
• PubChem SID: 160966030; 46508602
• PubChem CID: 644175
• CHEBI ID: 35374
• Chemspider ID: 559210
• 维基百科标题: Mannose_1-phosphate

理论计算性质

JChem

• Acid pKa: 1.1553719
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -5.503452
• LogD (pH = 7.4): -6.614425
• Log P: -3.0561051
• 摩尔折射率: 46.7963 cm^3
• 极化性: 19.793747 Å^3
• 极化表面积: 156.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.0
• LOG S: -0.91
• 溶解度: 3.23e+01 g/l

详细说明

DrugBank - DB02867

Drug information: experimental