3-carbamoyl-1-[(2R,3R,4R,5S)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

• ChemBase编号: 2924
• 分子式: C11H15N2O8P
• 平均质量: 334.219161
• 单一同位素质量: 334.05660208
• SMILES: NC(=O)c1ccc[n+](c1)[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@H]1[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)/t7-,8-,9+,11+/m0/s1
• InChIKey: DAYLJWODMCOQEW-WYOJIJJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-carbamoyl-1-[(2R,3R,4R,5S)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium
• IUPAC传统名: 3-carbamoyl-1-[(2R,3R,4R,5S)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium
• 别名: Nicotinamide Mononucleotide

登记号

• PubChem SID: 160966371; 46506664
• PubChem CID: 70789229; 6093202

理论计算性质

JChem

• 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

ALOGPS 2.1

• Log P: -1.5
• LOG S: -2.31
• 溶解度: 1.80e+00 g/l

详细说明

DrugBank - DB03227

• Drug Groups: experimental
• Description: 3-Carbamoyl-1-beta-D-ribofuranosyl pyridinium hydroxide-5'phosphate, inner salt. A nucleotide in which the nitrogenous base, nicotinamide, is in beta-N-glycosidic linkage with the C-1 position of D-ribose. Synonyms: Nicotinamide Ribonucleotide; NMN. [PubChem]