基本情報
- CAS
7771-57-5- 標準SMILES
Cc1c(CCO)sc[n+]1Cc1cncnc1N- InChIKey
PWMQZXCKDPDSPD-UHFFFAOYSA-N- 分子式
- C11H15N4OS+
- 平均分子量
- 251.33 g/mol
- 単同位体質量
- 251.09665729
名称と識別子
- 優先名称
- Desmethylthiamine
- IUPAC
- 2-[3-[(4-aminopyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
- 英語名
- Thiamine Impurity 2
- 分子式
- C11H15N4OS+
- 分子量
- 251.33
名称と別名
Desmethylthiamine2-Northiamin7771-57-5K78Y4WB9BSThiamine Impurity BUNII-K78Y4WB9BSThiamine nitrate impurity B [EP]Thiamine hydrochloride impurity B [EP]3-((4-Amino-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazoliumThiazolium, 3-((4-amino-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-3-((4-Aminopyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium3-((4-Aminopyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium
名称をさらに表示
Thiamine Impurity 2Thiamine Impurity 2 Monomer (Thiamine EP Impurity B Monomer)3-[(4-Aminopyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium (Demethylthiamine)
THIAMINE NITRATE IMPURITY B [EP IMPURITY]THIAMINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]
データベース識別子
- CAS
7771-57-5- PubChem CID
- 71751248
- UNII
- K78Y4WB9BS
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 104 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 4
- 重原子数
- 17
- 形式電荷
- 1
- 複雑度
- 244
物理化学的性質
- InChI
- InChI=1S/C11H15N4OS/c1-8-10(2-3-16)17-7-15(8)5-9-4-13-6-14-11(9)12/h4,6-7,16H,2-3,5H2,1H3,(H2,12,13,14)/q+1
- InChIKey
- PWMQZXCKDPDSPD-UHFFFAOYSA-N
- SMILES
- C(C1=CN=CN=C1N)[N+]1=CSC(CCO)=C1C
化学と産業
応用分野
使用2-Northiamin is an impurity of Thiamine (T344185), an essential nutrient required for carbohydrate metabolism; also involved in nerve function. Biosynthesized by microorganisms and plants. Dietary sources include whole grains, meat products, vegetables, milk, legumes and fruit. Also present in rice husks and yeast. Converted in vivo to Thiamine diphosphate, a coenzyme in the decarboxylation of α-keto acids. Chronic deficiency may lead to neurological impairment, bariberi, Wernicke-Korsakoff syndrome.
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