N-(2-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide

• ChemBase编号: 131656
• 分子式: C22H31N3O13
• 平均质量: 545.49384
• 单一同位素质量: 545.18568807
• SMILES: CC(=O)NC1C(C(C(OC1OC1C(C(OC(C1O)CO)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)CO)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1O)OC1OC(CO)C(C(C1NC(=O)C)O)O)NC(=O)C
• InChI: InChI=1S/C22H31N3O13/c1-9(28)23-15-19(32)17(30)13(7-26)36-21(15)38-20-16(24-10(2)29)22(37-14(8-27)18(20)31)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: HXQAUFSCNOLKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide
• IUPAC传统名: N-(2-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamide
• 别名: 4-Nitrophenyl 2-acetamido-2-deoxy-3-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-α-D-galactopyranoside

登记号

• CAS号: 125455-64-3
• MDL号: MFCD00079483
• PubChem SID: 162225933; 24897593
• PubChem CID: 4641266

理论计算性质

• Acid pKa: 11.588891
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -3.00531
• LogD (pH = 7.4): -3.0053346
• Log P: -3.0053093
• 摩尔折射率: 122.1239 cm^3
• 极化性: 48.971577 Å^3
• 极化表面积: 242.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 22-26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%