基本情報
- CAS
136-08-3- 標準SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)([O-])O)c2C)c(N)n1- InChIKey
AYEKOFBPNLCAJY-UHFFFAOYSA-N- 分子式
- C12H18N4O7P2S
- 平均分子量
- 424.31 g/mol
- 単同位体質量
- 424.03714409
概要
Thiamine(1+) diphosphate(1-) is an ammonium betaine that is the conjugate base of thiamine(1+) diphosphate arising from the deprotonation of one of the hydroxy groups of the terminal phosphate group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a thiamine phosphate, a vitamin B1 and an ammonium betaine. It is a conjugate base of a thiamine(1+) diphosphate. It is a conjugate acid of a thiamine(1+) diphosphate(3-).
名称と識別子
- 優先名称
- Thiamine Pyrophosphate
- IUPAC
- [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate
名称と別名
136-09-4DTXSID101335762Pyrophosphate, thiamine2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-thiazol-3-ium-5-yl)ethyl phosphono hydrogen phosphate;chloride3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydroxy(phosphonooxy)phosphoryl)oxy)ethyl)-4-methyl-1,3-thiazol-3-iumRefChem:189243DTXCID001765594205-230-7Thiamine Pyrophosphatethiamin pyrophosphatethiamine diphosphatethiamine(1+) diphosphate(1-)
名称をさらに表示
thiamin diphosphate[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazoniol-5-yl]ethyl dihydrogen diphosphateThiamine Impurity 20EINECS 205-230-7Co-Zymase II2-(3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-1,3-thiazoniol-5-yl)ethyl dihydrogen diphosphateThiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, hydroxide, inner salt, P,P'-dioxide
データベース識別子
- CAS
136-08-3、136-09-4- PubChem CID
- 5431
- ChEMBL
物性
構造計算による物性
- XLogP
- -1.2
- 極性表面積
- 200 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 11
- 回転可能結合数
- 8
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 565
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Regulatory InformationREACH registered substance: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazoniol-5-yl]ethyl dihydrogen diphosphate (EC: 205-230-7)
Hazard Classes and CategoriesSkin Sens. 1 (100%)
化学と産業
薬理情報
MeSH Pharmacological ClassificationA group of water-soluble vitamins, some of which are COENZYMES.
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