CAS 131119-04-5: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide

Description: 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide, with the CAS number 131119-04-5, is a chemical compound that is a metabolite of the tobacco-specific nitrosamine NNK (4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone). This compound is characterized by its complex structure, which includes a pyridine ring and a glucuronide moiety, indicating that it is a conjugate formed through the process of glucuronidation, a common phase II metabolic reaction that enhances the solubility of lipophilic substances for excretion. The presence of the nitrosamine group suggests potential biological activity, particularly in relation to carcinogenicity, as nitrosamines are known to be potent carcinogens. The glucuronide form typically indicates that the compound is more water-soluble, facilitating its elimination from the body. This compound is of interest in toxicology and cancer research, particularly in studies related to tobacco exposure and its associated health risks. Its analysis can provide insights into the metabolic pathways of tobacco carcinogens and their effects on human health.

Formula: C₁₆H₂₃N₃O₈

InChI: InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1

InChI key: InChIKey=KNPUXTWHFSLCDT-BBYIEOQPSA-N

SMILES: O=NN(C)CCCC(OC1OC(C(=O)O)C(O)C(O)C1O)C=2C=NC=CC2

Synonyms:

• 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide
• 4-(Methylnitrosoamino)-1-(3-pyridinyl)butyl β-<span class="text-smallcaps">D</span>-glucopyranosiduronic acid
• 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butyl beta-D-glucopyranosiduronic acid
• NNAL-glucuronide
• [4-(Methylnitrosamino)-1-(3-pyridyl)but-1-yl] β-O-<span class="text-smallcaps">D</span>-glucosiduronic acid
• beta-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl
• β-<span class="text-smallcaps">D</span>-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl
• [4-(Methylnitrosamino)-1-(3-pyridyl)but-1-yl] β-O-D-glucosiduronic acid
• β-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl
• 4-(Methylnitrosoamino)-1-(3-pyridinyl)butyl β-D-glucopyranosiduronic acid

β-D-Glucopyranosiduronic acid, 4-(methylnitrosoamino)-1-(3-pyridinyl)butyl

CAS: 131119-04-5

• Formula: C₁₆H₂₃N₃O₈
• Color and Shape: Solid
• Molecular weight: 385.3691

4-(Methyl-D3-nitrosamino)-1-(3-pyridyl)-1-butanol-N-b-D-glucuronide

CAS: 131119-04-5

NNAL-β-O-glucuronide

CAS: 131119-04-5

• Formula: C₁₆H₂₃N₃O₈
• Molecular weight: 385.37

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol O-beta-D-Glucuronide Sodium Salt (Mixture of Diastereo

CAS: 131119-04-5

• Formula: C₁₆H₂₂N₃O₉·Na
• Purity: >90%
• Color and Shape: White To Dark Orange
• Molecular weight: 423.35

4-(Methyl-D3-nitrosamino)-1-(3-pyridyl)-1-butanol-N-b-D-glucuronide

CAS: 131119-04-5

4-(Methyl-D3-nitrosamino)-1-(3-pyridyl)-1-butanol-N-b-D-glucuronide is a metabolite of the antihypertensive drug methyldopa. It is excreted in urine and …

• Formula: C₁₆H₂₁D₃N₃O₈
• Purity: Min. 95%
• Molecular weight: 389.39 g/mol

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol-d5 O-b-D-Glucuronide (Major)(Mixture of Diastereomers)

CAS: 131119-04-5

• Formula: C₁₆H₁₈D₅N₃O₈
• Color and Shape: Neat
• Molecular weight: 390.4