(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

• ChemBase编号: 2384
• 分子式: C12H13FN2O9
• 平均质量: 348.2380232
• 单一同位素质量: 348.06050823
• SMILES: [C@H]1(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2)[C@H](F)[C@@H](O)[C@H](O)[C@@H](CO)O1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)F
• InChI: InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1
• InChIKey: UFSBFVZQJZMIOU-LZQZFOIKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
• IUPAC传统名: (2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
• 别名: 2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside

登记号

• PubChem SID: 46508582; 160965835
• PubChem CID: 445227

理论计算性质

JChem

• Acid pKa: 12.526709
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.17267251
• LogD (pH = 7.4): 0.1726693
• Log P: 0.17267255
• 摩尔折射率: 73.1406 cm^3
• 极化性: 27.92873 Å^3
• 极化表面积: 170.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.38
• LOG S: -2.37
• 溶解度: 1.48e+00 g/l

详细说明

DrugBank - DB02658

Drug information: experimental