(2R,5S)-2-[(3-{[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}phenyl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 183075
• 分子式: C16H24N2O8
• 平均质量: 372.37036
• 单一同位素质量: 372.15326574
• SMILES: [C@H]1(C(C([C@H](O1)CO)O)O)Nc1cc(N[C@H]2C(C([C@@H](O2)CO)O)O)ccc1
• Canonical SMILES: OC[C@@H]1O[C@H](C(C1O)O)Nc1cccc(c1)N[C@H]1O[C@@H](C(C1O)O)CO
• InChI: InChI=1S/C16H24N2O8/c19-5-9-11(21)13(23)15(25-9)17-7-2-1-3-8(4-7)18-16-14(24)12(22)10(6-20)26-16/h1-4,9-24H,5-6H2/t9-,10+,11?,12?,13?,14?,15+,16-
• InChIKey: HWELQUBQJDDHEY-BEJZVWOSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S)-2-[(3-{[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}phenyl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,5S)-2-[(3-{[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}phenyl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164238985
• PubChem CID: 16395611

理论计算性质

• Acid pKa: 12.00351
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -2.648466
• LogD (pH = 7.4): -2.648463
• Log P: -2.6484523
• 摩尔折射率: 89.8448 cm^3
• 极化性: 34.904373 Å^3
• 极化表面积: 163.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Isomers
• 分类: Rare Derivatives of Natural Compounds