基本情報
- CAS
3475-65-8- 標準SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)([O-])O)c2C)c(N)n1- InChIKey
IWLROWZYZPNOFC-UHFFFAOYSA-N- 分子式
- C12H19N4O10P3S
- 平均分子量
- 504.29 g/mol
- 単同位体質量
- 504.00347498
概要
Thiamine(1+) triphosphate(1-) is an ammonium betaine that is the conjugate base of thiamine(1+) triphosphate arising from the deptoronation of one of the hydroxy groups of the terminal phosphate group. It is a thiamine phosphate, a vitamin B1 and an ammonium betaine. It is a conjugate base of a thiamine(1+) triphosphate. It is a conjugate acid of a thiamine(1+) triphosphate(4-).
名称と識別子
- 優先名称
- Thiamine triphosphoric acid ester
- IUPAC
- [[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
- 現地名
- チアミン三リン酸
- 英語名
- Thiamine Triphosphate
- 分子式
- C12H19N4O10P3S
- 分子量
- 504.28
名称と別名
Thiamine triphosphorate3475-65-8464M6AQ7IV[[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphateDTXSID80956233Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,8,8-tetrahydroxy-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-, inner salt, P,P',P''-trioxidethiamine triphosphate ester((2-(3-((4-amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-1,3-thiazol-3-ium-5-yl)ethoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl) hydrogen phosphateRefChem:932943DTXCID2013842052-(3-((4-amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl (hydroxy(phosphonooxy)phosphoryl) phosphateThiamine triphosphoric acid ester
名称をさらに表示
3-[(4-アミノ-2-メチルピリミジン-5-イル)メチル]-4-メチル-5-[2-({オキシド[(ホスホノ ホスホナト)オキシ]ホスホリル}オキシ)エチル]-1,3-チアゾール-3-イウム3-[(4-アミノ-2-メチル-5-ピリミジニル)メチル]-4-メチル-5-[2-(ホスホノオキシホスフィナトオキシホスフィナトオキシ)エチル]チアゾリウムチアミン三リン酸Thiamine Triphosphate TrioctylamineC03028Thiamine Impurity 38Tocopherol Impurity 15Rasagiline Impurity 33-13C3IWLROWZYZPNOFC-UHFFFAOYSA-NThiamine Impurity 49 Monomerthiamine(1+) triphosphate(1-)Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-tetrahydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-, inner salt
3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy((hydroxy((hydroxyoxidophosphoryl)oxy)phosphoryl)oxy)phosphoryl)oxy)ethyl)-4-methylthiazol-3-ium2-(3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methylthiazol-3-ium-5-yl)ethyl trihydrogen triphosphateUNII-464M6AQ7IVthiamintriphosphatThiamine hydroxide, tetrahydrogen triphosphate (ester), inner salt (8CI); Thiamine, triphosphate (7CI); Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-tetrahydroxy-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-, inner salt, P,P',P''-trioxide (ZCI); Thiamine triphosphoric acid esterThiamine Impurity 18SCHEMBL478201CHEBI:18284
データベース識別子
- CAS
3475-65-8- PubChem CID
- 18989
- ChEBI
CHEBI:18284
物性
構造計算による物性
- XLogP
- -2.3
- 極性表面積
- 247 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 14
- 回転可能結合数
- 10
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 726
物理化学的性質
- 溶解性
- Water (Slightly)
- 外見
- Solid
- 色
- White to Pale Yellow
- 安定性
- Hygroscopic, Unstable in Solution
化学と産業
応用分野
使用Thiamine Triphosphate is a derivative of Thiamine (T344185) which is a essential nutrient required for carbohydrate metabolism.
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