2-[(4,5-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 181095
• 分子式: C20H32N2O10
• 平均质量: 460.47548
• 单一同位素质量: 460.20569523
• SMILES: C1(C(C(C(C(O1)CO)O)O)O)Nc1c(NC2C(C(C(C(O2)CO)O)O)O)cc(c(c1)C)C
• Canonical SMILES: OCC1OC(Nc2cc(C)c(cc2NC2OC(CO)C(C(C2O)O)O)C)C(C(C1O)O)O
• InChI: InChI=1S/C20H32N2O10/c1-7-3-9(21-19-17(29)15(27)13(25)11(5-23)31-19)10(4-8(7)2)22-20-18(30)16(28)14(26)12(6-24)32-20/h3-4,11-30H,5-6H2,1-2H3
• InChIKey: RXENGDXYNHUWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-[(4,5-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164237005
• PubChem CID: 3742385

理论计算性质

• Acid pKa: 12.064534
• 质子受体: 12
• 质子供体: 10
• LogD (pH = 5.5): -2.8822796
• LogD (pH = 7.4): -2.8822882
• Log P: -2.8822794
• 摩尔折射率: 111.8522 cm^3
• 极化性: 43.408875 Å^3
• 极化表面积: 204.36 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

• 分类: Rare Derivatives of Natural Compounds