1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](2H4)-1λ5-pyridin-1-ylium-3-carboxylate

• ChemBase编号: 175138
• 分子式: C11H13NO6
• 平均质量: 255.22402
• 单一同位素质量: 255.07428714
• SMILES: [C@@H]1([C@H]([C@@H](O[C@@H]1CO)[n+]1cc(ccc1)C(=O)[O-])O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=O)[O-]
• InChI: InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1
• InChIKey: PUEDDPCUCPRQNY-ZYUZMQFOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](^2H₄)-1λ^5-pyridin-1-ylium-3-carboxylate
• IUPAC传统名: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](^2H₄)-1λ^5-pyridin-1-ylium-3-carboxylate
• 别名: 3-Carboxy-1-β-D-ribofuranosylpyridinium-d4 Inner Salt; 3-Carboxy-1-β-D-ribofuranosylpyridinium-d4 Hydroxide Inner Salt; Nicotinic Acid-d4 Ribonucleoside; Nicotinic-d4 Riboside; Nicotinic Acid-d4 Riboside

登记号

• PubChem SID: 164231048
• PubChem CID: 71751026

理论计算性质

• Acid pKa: 2.7579036
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.542761
• LogD (pH = 7.4): -5.5433207
• Log P: -5.3138394
• 摩尔折射率: 69.8494 cm^3
• 极化性: 23.16659 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 142-144°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N429402

The labelled analogue of an effective agent for increasing nicotinamide adenine dinucleotide (NAD) concentrations in mammalian cells.

参考文献

• Yang, T. et al.: J. Med. Chem., 50, 6458 (2007)