3-carbamoyl-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ5-pyridin-1-ylium

• ChemBase编号: 131231
• 分子式: C11H15N2O8P
• 平均质量: 334.219161
• 单一同位素质量: 334.05660208
• SMILES: c1c[n+](cc(c1)C(=O)N)C1C(C(C(O1)COP(=O)([O-])O)O)O
• Canonical SMILES: OC1C(O)C(OC1[n+]1cccc(c1)C(=O)N)COP(=O)(O)[O-]
• InChI: InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)
• InChIKey: DAYLJWODMCOQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-carbamoyl-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ^5-pyridin-1-ylium
• IUPAC传统名: 3-carbamoyl-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ^5-pyridin-1-ylium
• 别名: α-NMN; α-Nicotinamide ribose monophosphate; α-Nicotinamide mononucleotide

登记号

• CAS号: 7298-94-4
• MDL号: MFCD00070359
• PubChem SID: 24897697; 162225509
• PubChem CID: 4661174

理论计算性质

• Acid pKa: 1.2132069
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -7.492876
• LogD (pH = 7.4): -8.585161
• Log P: -6.244348
• 摩尔折射率: 70.5857 cm^3
• 极化性: 28.120956 Å^3
• 极化表面积: 166.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98%

详细说明

Sigma Aldrich - N4255

Caution
This is not the common NMN required in the usual enzyme systems.