Determine the necessary mass, volume, or concentration for preparing a solution.
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Synonyms | DivK1c_000611 | NSC757407 | Spectrum4_000403 | KBio2_005569 | Prestwick_1054 | BSPBio_000947 | THEOBROMINE [WHO-DD] | UNII-OBD445WZ5P | FEMA No. 3591 | HMS3263N15 | OBD445WZ5P | Prestwick1_000874 | Xantheose | HMS2097P09 | HMS501O13 | NINDS_000611 | THEOB |
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Specifications & Purity | analytical standard, ≥99.5% |
Shipped In | Normal |
Grade | analytical standard |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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IUPAC Name | 3,7-dimethylpurine-2,6-dione |
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INCHI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
InChi Key | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
Canonical SMILES | CN1C=NC2=C1C(=O)NC(=O)N2C |
Isomeric SMILES | CN1C=NC2=C1C(=O)NC(=O)N2C |
WGK Germany | 1 |
RTECS | XH2275000 |
PubChem CID | 5429 |
Molecular Weight | 180.16 |
Beilstein | 16464 |
Reaxy-Rn | 16464 |
Enter Lot Number to search for COA:
Melt Point(°C) | 345-350℃ |
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Pictogram(s) | GHS08, GHS07 |
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Signal | Warning |
Hazard Statements | H319:Causes serious eye irritation H351:Suspected of causing cancer H302:Harmful if swallowed |
Precautionary Statements | P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do - continue rinsing. P280:Wear protective gloves/protective clothing/eye protection/face protection. P405:Store locked up. P501:Dispose of contents/container to ... P264:Wash hands [and …] thoroughly after handling. P270:Do not eat, drink or smoke when using this product. P330:Rinse mouth. P203:Obtain, read and follow all safety instructions before use. P264+P265:Wash hands [and …] thoroughly after handling. Do not touch eyes. P301+P317:IF SWALLOWED: Get medical help. P318:if exposed or concerned, get medical advice. P337+P317:If eye irritation persists: Get medical help. |
WGK Germany | 1 |
RTECS | XH2275000 |
Reaxy-Rn | 16464 |
Merck Index | 9282 |
1. Yating Guo, Yili Shen, Boya Hu, Huichun Ye, Haowei Guo, Qiang Chu, Ping Chen. (2023) Decoding the Chemical Signatures and Sensory Profiles of Enshi Yulu: Insights from Diverse Tea Cultivars. Plants-Basel, 12 (21): (3707). [PMID:37960063] [10.3390/plants12213707] |
2. Ling-Xiao Chen, Shi-Jun Yin, Tong-Qing Chai, Jia-Li Wang, Guo-Ying Chen, Xi Zhou, Feng-Qing Yang. (2023) Ultra-High Adsorption Capacity of Core–Shell-Derived Magnetic Zeolite Imidazolate Framework-67 as Adsorbent for Selective Extraction of Theophylline. MOLECULES, 28 (14): (5573). [PMID:37513444] [10.3390/molecules28145573] |
3. Zhi-Quan Li, Xiao-Li Yin, Hui-Wen Gu, Dan Zou, Baomiao Ding, Zhenshun Li, Ying Chen, Wanjun Long, Haiyan Fu, Yuanbin She. (2023) Revealing the chemical differences and their application in the storage year prediction of Qingzhuan tea by SWATH-MS based metabolomics analysis. FOOD RESEARCH INTERNATIONAL, 173 (113238). [PMID:37803551] [10.1016/j.foodres.2023.113238] |
4. Yingshuang Meng, Zhibo Qi, Zhonghua Li, Yuchao Niu, Mengyuan Wu, Zhijie Yuan, Gaohong He, Mingyang Yu, Xiaobin Jiang. (2023) Tailored hydrogel composite membrane for the regulated crystallization of monosodium urate monohydrate within coffee’s metabolites system. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 648 (365). [PMID:37301161] [10.1016/j.jcis.2023.05.183] |
5. Su Zhou, Jiaying Yang, Yani Pan, Xinyu Feng, Hao Hu, Shicheng Ma, Cansong Ou, Fangyuan Fan, Shuying Gong, Yuefei Wang, Ping Chen, Qiang Chu. (2023) Pu’ er raw tea extract alleviates DSS-induced colitis in mice by restoring intestinal barrier function and maintaining gut microbiota homeostasis. Food Bioscience, 53 (102750). [PMID:] [10.1016/j.fbio.2023.102750] |
6. Jianhui Zhu, Jingyang Yu, Bingjie Zhang, Changsheng Li, Jianli Wang, Jiawen Ji, Desheng Liu, Rumin Gao, Jianzhang Li, Yongqiang Ma. (2023) Hydrophobic-action-driven removal of six organophosphorus pesticides from tea infusion by modified carbonized bacterial cellulose. FOOD CHEMISTRY, 412 (135546). [PMID:36716625] [10.1016/j.foodchem.2023.135546] |
7. Xiao-Hua Zhang, Hui-Na Cui, Jing-Jing Zheng, Xiang-Dong Qing, Kai-Long Yang, Ya-Qian Zhang, Lu-Meng Ren, Le-Yuan Pan, Xiao-Li Yin. (2023) Discrimination of the harvesting season of green tea by alcohol/salt-based aqueous two-phase systems combined with chemometric analysis. FOOD RESEARCH INTERNATIONAL, 163 (112278). [PMID:36596188] [10.1016/j.foodres.2022.112278] |
8. Hansen Yang, Zhimiao Wang, Hualiang An, Qiusheng Yang, Wei Xue, Fang Li, Yanji Wang. (2022) Catalyst-free N-methylation of 3-methylxanthine with dimethyl carbonate in water: green synthesis of theobromine. NEW JOURNAL OF CHEMISTRY, 46 (27): (12934-12940). [PMID:] [10.1039/D2NJ01624A] |
9. Zhang Hongding, Wu Sifei, Xing Zhenhua, Gao Man, Sun Mengwei, Wang Jiaoyu, Wang Hai-Bo. (2022) Green synthesis of carbon nanodots for direct and rapid determination of theophylline through fluorescence turn on–off strategy. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128 (4): (1-10). [PMID:] [10.1007/s00339-022-05485-1] |
10. Hui-Wen Gu, Xiao-Li Yin, Tian-Qin Peng, Yuan Pan, Hui-Na Cui, Zhi-Quan Li, Weiqing Sun, Baomiao Ding, Xian-Chun Hu, Zi-Hong Zhang, Zhi Liu. (2022) Geographical origin identification and chemical markers screening of Chinese green tea using two-dimensional fingerprints technique coupled with multivariate chemometric methods. FOOD CONTROL, 135 (108795). [PMID:] [10.1016/j.foodcont.2021.108795] |
11. Jian Jiao, Zhiyong Zhou, Shichao Tian, Zhongqi Ren. (2021) Facile preparation of molecular-imprinted polymers for selective extraction of theophylline molecular from aqueous solution. JOURNAL OF MOLECULAR STRUCTURE, 1243 (130891). [PMID:] [10.1016/j.molstruc.2021.130891] |
12. Yintao Li, Zisheng Luo, Gangfeng Li, Tarun Belwal, Li Li, Yanqun Xu, Bin Su, Xingyu Lin. (2021) Interference-free Detection of Caffeine in Complex Matrices Using a Nanochannel Electrode Modified with Binary Hydrophilic–Hydrophobic PDMS. ACS Sensors, 6 (4): (1604–1612). [PMID:33752324] [10.1021/acssensors.1c00004] |
13. Tian-Qin Peng, Xiao-Li Yin, Hui-Wen Gu, Weiqing Sun, Baomiao Ding, Xian-Chun Hu, Li-An Ma, Shu-Dong Wei, Zhi Liu, Shi-Yi Ye. (2021) HPLC-DAD fingerprints combined with chemometric techniques for the authentication of plucking seasons of Laoshan green tea. FOOD CHEMISTRY, 347 (128959). [PMID:33465688] [10.1016/j.foodchem.2020.128959] |
14. Xiaoyun Jiang, Yongling Lu, Lishuang Lv. (2020) Trapping Acrolein by Theophylline/Caffeine and Their Metabolites from Green Tea and Coffee in Mice and Humans. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 68 (49): (14471–14479). [PMID:33253558] [10.1021/acs.jafc.0c05483] |
15. Wang Xiaotao, Xu Junyang, Xie Xun, Li Xuefeng, Liu Zuifang. (2021) Poly(vinyldiaminotriazine) nanoparticle adsorption of small drug molecules in aqueous phase and the role of synergistic interaction between hydrogen bonding and hydrophobic affinity. COLLOID AND POLYMER SCIENCE, 299 (1): (37-47). [PMID:] [10.1007/s00396-020-04765-7] |
16. Yuchun Wang, Fei Xiong, Qinhua Lu, Xinyuan Hao, Mengxia Zheng, Lu Wang, Nana Li, Changqing Ding, Xinchao Wang, Yajun Yang. (2019) Diversity of Pestalotiopsis-Like Species Causing Gray Blight Disease of Tea Plants (Camellia sinensis) in China, Including two Novel Pestalotiopsis Species, and Analysis of Their Pathogenicity. PLANT DISEASE, 103 (10): [PMID:31432774] [10.1094/PDIS-02-19-0264-RE] |
17. Jin Tan, Rong Li, Zi-Tao Jiang, Shu-Hua Tang, Ying Wang. (2019) Rapid and non-destructive prediction of methylxanthine and cocoa solid contents in dark chocolate by synchronous front-face fluorescence spectroscopy and PLSR. JOURNAL OF FOOD COMPOSITION AND ANALYSIS, 77 (20). [PMID:] [10.1016/j.jfca.2019.01.001] |
18. Lujing Xu, Guobin Xia, Zisheng Luo, Songbai Liu. (2019) UHPLC analysis of major functional components in six types of Chinese teas: Constituent profile and origin consideration. LWT-FOOD SCIENCE AND TECHNOLOGY, 102 (52). [PMID:] [10.1016/j.lwt.2018.12.008] |
19. Weiping Wang, Ya-Chun Lu, Hong Huang, Ai-Jun Wang, Jian-Rong Chen, Jiu-Ju Feng. (2015) Facile synthesis of N, S-codoped fluorescent carbon nanodots for fluorescent resonance energy transfer recognition of methotrexate with high sensitivity and selectivity. BIOSENSORS & BIOELECTRONICS, 64 (517). [PMID:25310482] [10.1016/j.bios.2014.09.066] |
20. Wei Yin, Huihui Chai, Renhua Liu, Changhu Chu, John A. Palasota, Xiaohui Cai. (2015) Click N-benzyl iminodiacetic acid: Novel silica-based tridentate zwitterionic stationary phase for hydrophilic interaction liquid chromatography. TALANTA, 132 (137). [PMID:25476290] [10.1016/j.talanta.2014.08.077] |
21. Jun Jing, Zhiyong Li, Yuanchao Pei, Huiyong Wang, Jianji Wang. (2013) Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids. JOURNAL OF CHEMICAL THERMODYNAMICS, 62 (27). [PMID:] [10.1016/j.jct.2013.02.011] |
22. Zhenkun Mao,Changjun Hu,Zhentao Li,Zilin Chen. (2019-06-19) A reversed-phase/hydrophilic bifunctional interaction mixed-mode monolithic column with biphenyl and quaternary ammonium stationary phases for capillary electrochromatography.. The Analyst, 144 ((14)): (4386-4394). [PMID:31210197] |
1. Yating Guo, Yili Shen, Boya Hu, Huichun Ye, Haowei Guo, Qiang Chu, Ping Chen. (2023) Decoding the Chemical Signatures and Sensory Profiles of Enshi Yulu: Insights from Diverse Tea Cultivars. Plants-Basel, 12 (21): (3707). [PMID:37960063] [10.3390/plants12213707] |
2. Ling-Xiao Chen, Shi-Jun Yin, Tong-Qing Chai, Jia-Li Wang, Guo-Ying Chen, Xi Zhou, Feng-Qing Yang. (2023) Ultra-High Adsorption Capacity of Core–Shell-Derived Magnetic Zeolite Imidazolate Framework-67 as Adsorbent for Selective Extraction of Theophylline. MOLECULES, 28 (14): (5573). [PMID:37513444] [10.3390/molecules28145573] |
3. Zhi-Quan Li, Xiao-Li Yin, Hui-Wen Gu, Dan Zou, Baomiao Ding, Zhenshun Li, Ying Chen, Wanjun Long, Haiyan Fu, Yuanbin She. (2023) Revealing the chemical differences and their application in the storage year prediction of Qingzhuan tea by SWATH-MS based metabolomics analysis. FOOD RESEARCH INTERNATIONAL, 173 (113238). [PMID:37803551] [10.1016/j.foodres.2023.113238] |
4. Yingshuang Meng, Zhibo Qi, Zhonghua Li, Yuchao Niu, Mengyuan Wu, Zhijie Yuan, Gaohong He, Mingyang Yu, Xiaobin Jiang. (2023) Tailored hydrogel composite membrane for the regulated crystallization of monosodium urate monohydrate within coffee’s metabolites system. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 648 (365). [PMID:37301161] [10.1016/j.jcis.2023.05.183] |
5. Su Zhou, Jiaying Yang, Yani Pan, Xinyu Feng, Hao Hu, Shicheng Ma, Cansong Ou, Fangyuan Fan, Shuying Gong, Yuefei Wang, Ping Chen, Qiang Chu. (2023) Pu’ er raw tea extract alleviates DSS-induced colitis in mice by restoring intestinal barrier function and maintaining gut microbiota homeostasis. Food Bioscience, 53 (102750). [PMID:] [10.1016/j.fbio.2023.102750] |
6. Jianhui Zhu, Jingyang Yu, Bingjie Zhang, Changsheng Li, Jianli Wang, Jiawen Ji, Desheng Liu, Rumin Gao, Jianzhang Li, Yongqiang Ma. (2023) Hydrophobic-action-driven removal of six organophosphorus pesticides from tea infusion by modified carbonized bacterial cellulose. FOOD CHEMISTRY, 412 (135546). [PMID:36716625] [10.1016/j.foodchem.2023.135546] |
7. Xiao-Hua Zhang, Hui-Na Cui, Jing-Jing Zheng, Xiang-Dong Qing, Kai-Long Yang, Ya-Qian Zhang, Lu-Meng Ren, Le-Yuan Pan, Xiao-Li Yin. (2023) Discrimination of the harvesting season of green tea by alcohol/salt-based aqueous two-phase systems combined with chemometric analysis. FOOD RESEARCH INTERNATIONAL, 163 (112278). [PMID:36596188] [10.1016/j.foodres.2022.112278] |
8. Hansen Yang, Zhimiao Wang, Hualiang An, Qiusheng Yang, Wei Xue, Fang Li, Yanji Wang. (2022) Catalyst-free N-methylation of 3-methylxanthine with dimethyl carbonate in water: green synthesis of theobromine. NEW JOURNAL OF CHEMISTRY, 46 (27): (12934-12940). [PMID:] [10.1039/D2NJ01624A] |
9. Zhang Hongding, Wu Sifei, Xing Zhenhua, Gao Man, Sun Mengwei, Wang Jiaoyu, Wang Hai-Bo. (2022) Green synthesis of carbon nanodots for direct and rapid determination of theophylline through fluorescence turn on–off strategy. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128 (4): (1-10). [PMID:] [10.1007/s00339-022-05485-1] |
10. Hui-Wen Gu, Xiao-Li Yin, Tian-Qin Peng, Yuan Pan, Hui-Na Cui, Zhi-Quan Li, Weiqing Sun, Baomiao Ding, Xian-Chun Hu, Zi-Hong Zhang, Zhi Liu. (2022) Geographical origin identification and chemical markers screening of Chinese green tea using two-dimensional fingerprints technique coupled with multivariate chemometric methods. FOOD CONTROL, 135 (108795). [PMID:] [10.1016/j.foodcont.2021.108795] |
11. Jian Jiao, Zhiyong Zhou, Shichao Tian, Zhongqi Ren. (2021) Facile preparation of molecular-imprinted polymers for selective extraction of theophylline molecular from aqueous solution. JOURNAL OF MOLECULAR STRUCTURE, 1243 (130891). [PMID:] [10.1016/j.molstruc.2021.130891] |
12. Yintao Li, Zisheng Luo, Gangfeng Li, Tarun Belwal, Li Li, Yanqun Xu, Bin Su, Xingyu Lin. (2021) Interference-free Detection of Caffeine in Complex Matrices Using a Nanochannel Electrode Modified with Binary Hydrophilic–Hydrophobic PDMS. ACS Sensors, 6 (4): (1604–1612). [PMID:33752324] [10.1021/acssensors.1c00004] |
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