1,3,7-三甲基尿酸

• 常用名: 1,3,7-三甲基尿酸
• 英文名: 1,3,7-Trimethyluric acid
• CAS号: 5415-44-1
• 分子量: 210.190
• 密度: 1.6±0.1 g/cm3
• 沸点: 476.7ºC at 760mmHg
• 分子式: C₈H₁₀N₄O₃
• 熔点: ≥300ºC
• 闪点: 242.1ºC

1,3,7-三甲基尿酸用途

1,3,7-三甲基尿酸是咖啡因的代谢产物。1,3,7-三甲基尿酸与咖啡因的代谢比率可以作为一种生物标记物来评估,以描述队列中CYP3A活性的变异性[1]。

1,3,7-三甲基尿酸名称

• 中文名: 1,3,7-三甲基尿酸
• 英文名: 1,3,7-trimethyluric acid

1,3,7-三甲基尿酸生物活性

• 描述: 1,3,7-三甲基尿酸是咖啡因的代谢产物。1,3,7-三甲基尿酸与咖啡因的代谢比率可以作为一种生物标记物来评估,以描述队列中CYP3A活性的变异性[1]。
• 相关类别:
  研究领域 >> 癌症
• 靶点实验:

  Human Endogenous Metabolite

• 参考文献:

  [1]. Y Benchekroun, et al. Isotopic effects on retention times of caffeine and its metabolites 1,3,7-trimethyluric acid, theophylline, theobromine and paraxanthine. J Chromatogr B Biomed Sci Appl. 1997 Jan 24;688(2):245-54.

  [2]. Madelé van Dyk, et al. Identification of the caffeine to trimethyluric acid ratio as a dietary biomarker to characterise variability in cytochrome P450 3A activity. Eur J Clin Pharmacol. 2019 Sep;75(9):1211-1218.

1,3,7-三甲基尿酸物理化学性质

• 密度: 1.6±0.1 g/cm3
• 沸点: 476.7ºC at 760mmHg
• 熔点: ≥300ºC
• 分子式: C₈H₁₀N₄O₃
• 分子量: 210.190
• 闪点: 242.1ºC
• 精确质量: 210.075287
• PSA: 81.79000
• LogP: 0.06
• InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
• SMILES: Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O
• 折射率: 1.661
• 储存条件: -20°C，密闭，干燥
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:0

  5.互变异构体数量:4

  6.拓扑分子极性表面积:73

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:414

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

1,3,7-三甲基尿酸毒性和生态

1,3,7-三甲基尿酸安全信息

• 海关编码: 2933990090

1,3,7-三甲基尿酸海关

• 海关编码: 2933990090
• 中文概述: 2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
• 申报要素: 品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
• Summary: 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

1,3,7-三甲基尿酸靶点实验

查看更多实验

实验名称：Primary cell-based high-throughput screening assay for identification of compounds th... 来源：Johns Hopkins Ion Channel Center 靶标：regulator of G-protein signaling 4 isoform 2 [Homo sapiens] External Id：JHICC_RGS_Act_HTS

实验名称：Luminescence-based cell-based primary high throughput screening assay to identify ago... 来源：The Scripps Research Institute Molecular Screening Center 靶标：mu-type opioid receptor isoform MOR-1 [Homo sapiens] External Id：OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN

实验名称：QFRET-based biochemical primary high throughput screening assay to identify exosite i... 来源：The Scripps Research Institute Molecular Screening Center 靶标：disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens] External Id：ADAM17_INH_QFRET_1536_1X%INH PRUN

实验名称：Fluorescence-based cell-based primary high throughput screening assay to identify ago... 来源：The Scripps Research Institute Molecular Screening Center 靶标：muscarinic acetylcholine receptor M1 [Homo sapiens] External Id：CHRM1_AG_FLUO8_1536_1X%ACT PRUN

实验名称：uHTS identification of small molecule activators of the adaptive arm of the Unfolded ... 来源：Burnham Center for Chemical Genomics 靶标：N/A External Id：BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay

实验名称：A screen for compounds that inhibit the activity of LtaS in Staphylococcus aureus 来源：ICCB-Longwood/NSRB Screening Facility, Harvard Medical School External Id：HMS979

实验名称：High throughput fluorescence intensity-based biochemical assay to screen for small mo... 来源：University of Pittsburgh Molecular Library Screening Center 靶标：furin (paired basic amino acid cleaving enzyme), isoform CRA_a [Homo sapiens] External Id：MH080376 Biochemical HTS for Inhibitors of the Proprotein Convertase Furin.

实验名称：Fluorescence polarization to screen for inhibitor that competite the binding of FadD2... 来源：Broad Institute 靶标：FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE) External Id：2147-01_Inhibitor_SinglePoint_HTS_Activity

实验名称：Primary Screen Inhibitors of CD40 Signaling in BL2 Cells Measured in Cell-Based Syste... 来源：Broad Institute 靶标：N/A External Id：7124-01_Inhibitor_SinglePoint_HTS_Activity

实验名称：Fluorescence-based cell-based primary high throughput screening assay to identify pos... 来源：The Scripps Research Institute Molecular Screening Center 靶标：muscarinic acetylcholine receptor M1 [Homo sapiens] External Id：CHRM1_PAM_FLUO8_1536_1X%ACT PRUN

共118条，当前第1页，共12页

1

2

3

4

5

1,3,7-三甲基尿酸英文别名

• Uric acid, 1,3,7-trimethyl- (VAN) (8CI)
• Trimethyluric acid
• BA 2753
• 1,3,7-Trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
• 1,3,7-trimethylurate
• 1,3,7-Trimethyl-harnsaeure
• 1,3,7-Trimethyluric acid
• 2,6,8-Trihydroxy-1,3,7-trimethylpurine
• 1,3,7-trimethyl-7,9-dihydro-3H-purine-2,6,8-trione
• 8-oxy-caffeine
• 1,3,7-trimethyl-9H-purine-2,6,8-trione
• Trimethyl uric acid
• Uric acid, 1,3,7-trimethyl- (6CI,7CI,8CI)