基本描述

别名	2,6-二羟基-3-甲基嘌呤
英文别名	CCG-39565 \| W-108741 \| WS6X982OEC \| Propanoic acid, 2-oxo-3-(phosphonooxy)- \| STK776266 \| Z1741977122 \| 3,7-Dihydro-3-methyl-1H-purine-2,6-dione \| 3,9-dihydro-3-methyl-1H-purine-2,6-dione \| 3-Methyl-3,7-dihydro-purine-2,6-dione \| 3-methyl-3,7-dihydropurin
规格或纯度	≥98%(HPLC)
英文名称	3-Methylxanthine
运输条件	常规运输
产品介绍	3-Methylxanthine 是黄嘌呤衍生物，能够抑制 GMP，在豚鼠分离的气管肌肉中测得其 IC50 值为 920 μM。 Product Introduction 3-Methylxanthine, a xanthine derivative, is a cyclic guanosine monophosphate (GMP) inhibitor, with an IC50 of 920 μM on guinea-pig isolated trachealis muscle. Application 3-Methylxanthine is a Xanthine derivative with diuretic, cardiac stimulant and smooth muscle relaxant activities; isomeric with theobromine.They can also act as Bronchodilator.

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关联靶点（人）

ADORA1 Tclin Adenosine A1 receptor (17603 活性数据)

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活性类型	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADORA2A Tclin Adenosine A2a receptor (16305 活性数据)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 活性数据)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 活性数据)

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活性类型	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE4A Tclin Phosphodiesterase 4 (3344 活性数据)

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关联靶点（其它种属）

fba Putative fructose-1,6-bisphosphate aldolase (15559 活性数据)

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活性类型	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adora2b Adenosine A2 receptor (1828 活性数据)

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活性类型	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 活性数据)

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活性类型	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用机制

作用机制	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	参考文献

名称和识别符

EC号	214-058-1
分子类型	小分子
IUPAC Name	3-methyl-7H-purine-2,6-dione
INCHI	InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChi Key	GMSNIKWWOQHZGF-UHFFFAOYSA-N
Canonical SMILES	CN1C2=C(C(=O)NC1=O)NC=N2
Isomeric SMILES	CN1C2=C(C(=O)NC1=O)NC=N2
WGK Germany	1
RTECS	ZD8750000
PubChem CID	70639
分子量	166.14
Beilstein号	180944
Reaxy-Rn	612099

化学和物理性质

溶解性	1M NaOH : 50 mg/mL (300.95 mM; ultrasonic and adjust pH to 11 with 1M NaOH)；DMSO : 2.61 mg/mL (15.71 mM; Need ultrasonic)；Ethanol : < 1 mg/mL (insoluble)；DMF : < 1 mg/mL (insoluble)；H2O : < 0.1 mg/mL (insoluble)
熔点	360°C(dec.)(lit.)
分子量	166.140 g/mol
XLogP3	-0.700
氢键供体数Hydrogen Bond Donor Count	2
氢键受体数Hydrogen Bond Acceptor Count	3
可旋转键计数Rotatable Bond Count	0
精确质量Exact Mass	166.049 Da
单同位素质量Monoisotopic Mass	166.049 Da
拓扑极表面积Topological Polar Surface Area	78.100 Å²
重原子数Heavy Atom Count	12
形式电荷Formal Charge	0
复杂度Complexity	242.000
同位素原子数Isotope Atom Count	0
定义的原子立体中心计数Defined Atom Stereocenter Count	0
未定义的原子立体中心计数Undefined Atom Stereocenter Count	0
定义的键立体中心计数Defined Bond Stereocenter Count	0
未定义的键立体中心计数Undefined Bond Stereocenter Count	0
所有立体化学键的总数The total count of all stereochemical bonds	0
共价键合单元计数Covalently-Bonded Unit Count	1

安全和危险性（GHS）

象形图	GHS07
信号词	Warning
危险声明	H302: 吞食有害
预防措施声明	P501: 将内容物/容器处理到。。。 P264: 处理后要彻底洗手。 P270: 使用本产品时，请勿进食、饮水或吸烟。 P330: 漱口 P301+P317: 如果被吞咽：请寻求医疗帮助。
WGK Germany	1
RTECS	ZD8750000
Reaxy-Rn	612099
个人防护装备	dust mask type N95 (US)， Eyeshields， Gloves

SDS英文版

技术规格说明书

Nitrogen by Elemental Analysis	32.8-34.6（%）
Purity(HPLC)	98-100（%）
Carbon by Elemental Analysis	42.3-44.5（%）
Appearance（M137994)	White to Yellow Powder or Solid
Proton NMR spectrum	Conforms to Structure

技术规格说明书

质检证书（CoA,COO,BSE/TSE 和分析图谱)

C of A & Other Certificates(BSE/TSE, COO):

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找到12个结果

批号(Lot Number)	证书类型	日期	货号
J2410628	分析证书	24-10-18	M137994
J2217661	分析证书	24-08-14	M137994
J2218005	分析证书	24-08-14	M137994
J2218044	分析证书	24-08-14	M137994
J2218045	分析证书	24-08-14	M137994
G2117121	分析证书	23-05-09	M137994
I1511179	分析证书	23-03-17	M137994
J2217696	分析证书	22-10-22	M137994
J2218006	分析证书	22-10-22	M137994
J2218050	分析证书	22-10-22	M137994
J2218053	分析证书	22-10-22	M137994
F2223127	分析证书	21-06-15	M137994

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此产品的引用文献

如何在您的发表作品中引用阿拉丁的产品和网站?

1. 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). [10.1039/D2NJ01624A]

参考文献

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3. M Sarkar,R E Polk,P S Guzelian,C Hunt,H T Karnes. (1990-04-01) In vitro effect of fluoroquinolones on theophylline metabolism in human liver microsomes.. Antimicrobial agents and chemotherapy, 34 ((4)): (594-599). [PMID:2344166]
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6. H Konishi,K Morita,A Yamaji. (1994-01-01) Effect of fluconazole on theophylline disposition in humans.. European journal of clinical pharmacology, 46 ((4)): (309-312). [PMID:7957514]
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8. T Ogiso,M Iwaki,T Tanino,K Okuyama,S Uno. (1993-02-01) Effect of mexiletine on elimination and metabolic conversion of theophylline and its major metabolites in rats.. Biological & pharmaceutical bulletin, 16 ((2)): (163-167). [PMID:8364452]
9. K Yamamoto,E Toyama,J Kawakami,Y Sawada,T Iga. (1996-06-01) Neurotoxic convulsions induced by theophylline and its metabolites in mice.. Biological & pharmaceutical bulletin, 19 ((6)): (869-872). [PMID:8799489]
10. W L Macias,R F Bergstrom,B J Cerimele,K Kassahun,D E Tatum,J T Callaghan. (1998-12-17) Lack of effect of olanzapine on the pharmacokinetics of a single aminophylline dose in healthy men.. Pharmacotherapy, 18 ((6)): (1237-1248). [PMID:9855322]
11. T Tateishi,M Asoh,A Yamaguchi,T Yoda,Y J Okano,Y Koitabashi,S Kobayashi. (1999-01-16) Developmental changes in urinary elimination of theophylline and its metabolites in pediatric patients.. Pediatric research, 45 ((1)): (66-70). [PMID:9890610]
12. S Gates,J O Miners. (1999-04-24) Cytochrome P450 isoform selectivity in human hepatic theobromine metabolism.. British journal of clinical pharmacology, 47 ((3)): (299-305). [PMID:10215755]
13. Shawn K Desai,Justin P Gallivan. (2004-10-14) Genetic screens and selections for small molecules based on a synthetic riboswitch that activates protein translation.. Journal of the American Chemical Society, 126 ((41)): (13247-13254). [PMID:15479078]
14. Junghan Song,Kyoung Un Park,Hyung Doo Park,Yeomin Yoon,Jin Q Kim. (2004-10-27) High-throughput liquid chromatography-tandem mass spectrometry assay for plasma theophylline and its metabolites.. Clinical chemistry, 50 ((11)): (2176-2179). [PMID:15502093]
15. Chi Li Yu,Tai Man Louie,Ryan Summers,Yogesh Kale,Sridhar Gopishetty,Mani Subramanian. (2009-05-19) Two distinct pathways for metabolism of theophylline and caffeine are coexpressed in Pseudomonas putida CBB5.. Journal of bacteriology, 191 ((14)): (4624-4632). [PMID:19447909]
16. Jung-woo Chae,Dong-hyun Kim,Byung-yo Lee,Eun jung Kim,Kwang-il Kwon. (2012-03-01) Development and validation of a sensitive LC-MS/MS method for the simultaneous quantitation of theophylline and its metabolites in rat plasma.. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences, 889-890 (44-49). [PMID:22365533]
17. Karsten Nödler,Maria Tsakiri,Tobias Licha. (2014-10-14) The impact of different proportions of a treated effluent on the biotransformation of selected micro-contaminants in river water microcosms.. International journal of environmental research and public health, 11 ((10)): (10390-10405). [PMID:25310538]
18. Shwetha Nanjundaiah,Praveena Bhatt,Navin Kumar Rastogi,Munna Singh Thakur. (2015-10-01) Response Surface Optimization for Decaffeination and Theophylline Production by Fusarium solani.. Applied biochemistry and biotechnology, 178 ((1)): (58-75). [PMID:26419659]
19. Hira Sajjad Talpur,Tesfaye Worku,Zia Ur Rehman,Rahim Dad,Dinesh Bhattarai,Iqra Bano,Farmanullah,Aixin Liang,Changjiu He,Liguo Yang. (2017-11-04) Knockdown of melatonin receptor 1 and induction of follicle-stimulating hormone on the regulation of mouse granulosa cell function.. Reproductive biology, 17 ((4)): (380-388). [PMID:29097083]
20. Kai He,Shinya Echigo,Yasuhiro Asada,Sadahiko Itoh. (2018-03-13) Determination of Caffeine and Its Metabolites in Wastewater Treatment Plants Using Solid-Phase Extraction and Liquid Chromatography-Tandem Mass Spectrometry.. Analytical sciences : the international journal of the Japan Society for Analytical Chemistry, 34 ((3)): (349-354). [PMID:29526904]
21. Binxing Zhou,Cunqiang Ma,Xiaoying Ren,Tao Xia,Xiaohong Li. (2020-01-07) LC-MS/MS-based metabolomic analysis of caffeine-degrading fungus Aspergillus sydowii during tea fermentation.. Journal of food science, 85 ((2)): (477-485). [PMID:31905425]
22. Di Sun,Xueying Yang,Chao Zeng,Bo Li,Yi Wang,Chunzhi Zhang,Wenzhong Hu,Xianzhen Li,Ziqing Gao. (2020-02-06) Novel caffeine degradation gene cluster is mega-plasmid encoded in Paraburkholderia caffeinilytica CF1.. Applied microbiology and biotechnology, 104 ((7)): (3025-3036). [PMID:32009202]
23. Binxing Zhou,Cunqiang Ma,Chengqin Zheng,Tao Xia,Bingsong Ma,Xiaohui Liu. (2020-08-29) 3-Methylxanthine production through biodegradation of theobromine by Aspergillus sydowii PT-2.. BMC microbiology, 20 ((1)): (269-269). [PMID:32854634]
24. Ling Li,Shuai Zhu,Wenjie Shu,Yueshuai Guo,Yusheng Guan,Juan Zeng,Haichao Wang,Longsen Han,Jiaqi Zhang,Xiaohui Liu,Chunling Li,Xiaojing Hou,Min Gao,Juan Ge,Chao Ren,Hao Zhang,Tim Schedl,Xuejiang Guo,Minjian Chen,Qiang Wang. (2020-10-18) Characterization of Metabolic Patterns in Mouse Oocytes during Meiotic Maturation.. Molecular cell, 80 ((3)): (525-540). [PMID:33068521]
25. K L Rost,U Fuhr,I Roots,A H Staib. (1992-07-01) Theophylline metabolism affected by mexiletine.. Clinical pharmacology and therapeutics, 52 ((1)): (107-109). [PMID:1623687]
26. M C Rogge,W R Solomon,A J Sedman,P G Welling,J R Koup,J G Wagner. (1989-10-01) The theophylline-enoxacin interaction: II. Changes in the disposition of theophylline and its metabolites during intermittent administration of enoxacin.. Clinical pharmacology and therapeutics, 46 ((4)): (420-428). [PMID:2791445]
27. H R Ha,J Chen,A U Freiburghaus,F Follath. (1995-03-01) Metabolism of theophylline by cDNA-expressed human cytochromes P-450.. British journal of clinical pharmacology, 39 ((3)): (321-326). [PMID:7619675]
28. N Rodopoulos,A Norman. (1997-05-01) Elimination of theophylline metabolites in healthy adults.. Scandinavian journal of clinical and laboratory investigation, 57 ((3)): (233-240). [PMID:9238759]
29. W Cao,H T Zhuo,G Chen,S S Ling. (1999-06-22) Pharmacokinetics of theophylline metabolites in 8 Chinese patients.. Zhongguo yao li xue bao = Acta pharmacologica Sinica, 19 ((5)): (437-439). [PMID:10375804]
30. G A Soukup,G A Emilsson,R R Breaker. (2000-05-02) Altering molecular recognition of RNA aptamers by allosteric selection.. Journal of molecular biology, 298 ((4)): (623-632). [PMID:10788325]
31. Sandrine Derkenne,Christine P Curran,Howard G Shertzer,Timothy P Dalton,Nadine Dragin,Daniel W Nebert. (2005-06-23) Theophylline pharmacokinetics: comparison of Cyp1a1(-/-) and Cyp1a2(-/-) knockout mice, humanized hCYP1A1_1A2 knock-in mice lacking either the mouse Cyp1a1 or Cyp1a2 gene, and Cyp1(+/+) wild-type mice.. Pharmacogenetics and genomics, 15 ((7)): (503-511). [PMID:15970798]
32. Masayuki Nadai,Miki Kato,Hideo Yoshizumi,Masao Kimura,Shunsuke Kurono,Fumie Abe,Hiroko Saito,Takaaki Hasegawa. (2007-09-28) Possible involvement of organic anion and cation transporters in renal excretion of xanthine derivatives, 3-methylxanthine and enprofylline.. Life sciences, 81 ((15)): (1175-1182). [PMID:17897683]
33. Sang Won Lee,Liang Zhao,Arthur Pardi,Tianbing Xia. (2010-03-11) Ultrafast dynamics show that the theophylline and 3-methylxanthine aptamers employ a conformational capture mechanism for binding their ligands.. Biochemistry, 49 ((13)): (2943-2951). [PMID:20214401]
34. Khalid H R Algharrawi,Ryan M Summers,Sridhar Gopishetty,Mani Subramanian. (2015-12-23) Direct conversion of theophylline to 3-methylxanthine by metabolically engineered E. coli.. Microbial cell factories, 14 (203-203). [PMID:26691652]
35. Jin A Sohn,Han-Suk Kim,Jaeseong Oh,Joo-Youn Cho,Kyung-Sang Yu,Juyoung Lee,Seung Han Shin,Jin A Lee,Chang Won Choi,Ee-Kyung Kim,Beyong Il Kim,Eun Ae Park. (2016-12-21) Prediction of serum theophylline concentrations and cytochrome P450 1A2 activity by analyzing urinary metabolites in preterm infants.. British journal of clinical pharmacology, 83 ((6)): (1279-1286). [PMID:27995649]
36. Binxing Zhou,Cunqiang Ma,Hongzhen Wang,Tao Xia. (2018-06-06) Biodegradation of caffeine by whole cells of tea-derived fungi Aspergillus sydowii, Aspergillus niger and optimization for caffeine degradation.. BMC microbiology, 18 ((1)): (53-53). [PMID:29866035]
37. Ya-Hui Chuang,Cheng-Hua Liu,Raymond Hammerschmidt,Wei Zhang,Stephen A Boyd,Hui Li. (2018-06-30) Metabolic Demethylation and Oxidation of Caffeine during Uptake by Lettuce.. Journal of agricultural and food chemistry, 66 ((30)): (7907-7915). [PMID:29957948]
38. 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). [10.1039/D2NJ01624A]

溶液计算器

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复溶计算器

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货号 (SKU)	包装规格	是否现货
M137994-1g	1g	现货
M137994-5g	5g	现货
M137994-25g	25g	现货
M137994-100g	100g	现货
M137994-500g	500g	现货

3-甲基黄嘌呤

库存信息

库存信息

库存信息

库存信息

库存信息

基本描述

AI解读

关联靶点（人）

关联靶点（其它种属）

作用机制

名称和识别符

化学和物理性质

安全和危险性（GHS）

技术规格说明书

质检证书（CoA,COO,BSE/TSE 和分析图谱)

显示更多⌵

此产品的引用文献

参考文献

溶液计算器

摩尔浓度计算器

稀释计算器

复溶计算器