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基本情報
- CAS
10023-48-0- 標準SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1- InChIKey
HZSAJDVWZRBGIF-UHFFFAOYSA-O- 分子式
- C12H18N4O4PS+
- 平均分子量
- 345.34 g/mol
- 単同位体質量
- 345.07808911
概要
Thiamine(1+) monophosphate is a thiamine phosphate that is thiamin(1+) in which the hydroxy group is replaced by a phosphate group. It has a role as an Arabidopsis thaliana metabolite, a mammalian metabolite, a mouse metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite and a human metabolite. It is a thiamine phosphate and a vitamin B1. It is a conjugate acid of a thiamine(1+) monophosphate(1-).
名称と識別子
- 優先名称
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate
- 英語名
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium
- 分子式
- C12H18N4O4PS+
- 分子量
- 345.33
名称と別名
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazoliumRefChem:488545thiamin phosphate10023-48-0thiamin monophosphateThMPPhosphothiaminumTiamina monofosfato3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphateTPS
名称をさらに表示
Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate
NCGC00164500-01Aneurine monophosphateThiamin dihydrogenphosphatebmse000699SCHEMBL94444Aneurin-monophosphorsaeureesterCHEBI:9533GTPL4580
物性
構造計算による物性補完中
- XLogP
- -0.1
- 極性表面積
- 151 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 8
- 回転可能結合数
- 6
- 重原子数
- 22
- 形式電荷
- 1
- 複雑度
- 413
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid
Collision Cross Section
172.53 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
169.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
174.3 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
177.4 Ų [M+Na]+
物理化学的性質
- 比重(密度)
- 1.61 at · 1.61 at 20℃
- 蒸気圧
- 0.001 · 0.001-0.007Pa at 20-50℃
- 溶解性
- Methanol (Slightly), Water (Slightly)
- 外見
- Solid
- LogP
- -3.1 · -3.1-0.39 at 20℃
- 表面張力
- 62.9 mN/m · 62.9mN/m at 999.6mg/L and 20℃
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 InformationStatus: Active Update: 23-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24089
Hazard Classes and CategoriesSkin Sens. 1 (100%)
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H317
化学と産業
薬理情報
Cellular LocationsCytoplasm
Metabolite PathwaysThiamine Metabolism
サプライヤー6 社
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
重庆卡兰医药有限公司[email protected]
関連反応
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化合物ノート
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