3-carbamoyl-1-[(2R,3R,4S,5S)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dimethyloxolan-2-yl]-1λ5-pyridin-1-ylium

• ChemBase编号: 155157
• 分子式: C13H19N2O6P
• 平均质量: 330.273521
• 单一同位素质量: 330.09807297
• SMILES: C[C@H]1[C@H]([C@@H](O[C@@H]1COP(=O)(O)[O-])[n+]1cccc(c1)C(=O)N)C
• Canonical SMILES: C[C@@H]1[C@H](C)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(O)[O-]
• InChI: InChI=1S/C13H19N2O6P/c1-8-9(2)13(21-11(8)7-20-22(17,18)19)15-5-3-4-10(6-15)12(14)16/h3-6,8-9,11,13H,7H2,1-2H3,(H3-,14,16,17,18,19)/t8-,9+,11+,13+/m0/s1
• InChIKey: YYNOOWWEYJELSF-SEMCEJNYSA-N

名称和登记号

名称

• IUPAC标准名: 3-carbamoyl-1-[(2R,3R,4S,5S)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dimethyloxolan-2-yl]-1λ^5-pyridin-1-ylium
• IUPAC传统名: 3-carbamoyl-1-[(2R,3R,4S,5S)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dimethyloxolan-2-yl]-1λ^5-pyridin-1-ylium
• 别名: β-NMN; β-Nicotinamide ribose monophosphate; NMN; Nicotinamide ribotide; Nicotinamide-1-ium-1-β-D-ribofuranoside 5′-phosphate; β-Nicotinamide mononucleotide

登记号

• CAS号: 1094-61-7
• EC号: 214-136-5
• MDL号: MFCD00038748
• Beilstein号: 3570187
• PubChem SID: 162249295; 24897645
• PubChem CID: 16219737

理论计算性质

• Acid pKa: 1.2908862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.028175
• LogD (pH = 7.4): -6.063495
• Log P: -3.7907608
• 摩尔折射率: 77.1691 cm^3
• 极化性: 30.323877 Å^3
• 极化表面积: 125.79 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 95-100% (HPLC); 95-100% (spectrophotometric assay)
• Empirical Formula (Hill Notation): C11H15N2O8P

详细说明

Sigma Aldrich - N3501

Other Notes
Note: This is the common form of NMN. Do not confuse it with α-NMN.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N3501.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Application
β-Nicotinamide mononucleotide (NMN) is used to study binding motifs within RNA aptamers and ribozyme activation processes involving β-nicotinamide mononucleotide (β-NMN)-activated RNA fragments.