compound introduction
硫胺素(1+)磷酸酯是一种硫胺素磷酸酯，是硫胺素(1+)中的羟基被磷酸基团取代的产物。它作为拟南芥代谢物、哺乳动物代谢物、小鼠代谢物、酿酒酵母代谢物、植物代谢物、大肠杆菌代谢物和人类代谢物发挥作用。它是一种硫胺素磷酸酯和维生素B1。它是硫胺素(1+)磷酸酯(1-)的共轭酸。
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Daily chemical industry
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate
CAS number：495-23-8 molecular formula：C12H18N4O4PS+
overview
Specs
| Chinese alias | - | ||
| English alias | - | ||
| CAS number | 495-23-8 | molecular formula | C12H18N4O4PS+ |
| molecular weight | 345.34 | Exact mass | - |
| PSA | 151 | logp | -0.1 |
numbering system
| CAS | 495-23-8 |
| HMDB ID | HMDB0002666 |
| KEGG ID | C01081 |
| ChEBI ID | 9533 |
| Wikidata | Q60998707 |
| ChEMBL ID | CHEMBL1236378 |
| PubChem CID | 1131 |
| MetaboLights | MTBLC9533 |
| Nikkaji Number | J221.489J |
| DSSTox Substance ID | DTXSID6048389 |
| Metabolomics Workbench ID | 122986 |
| European Community (EC) Number | 600-039-9 |
| PubChem Reference Collection SID | 505484274 |
physicochemical properties
| XLogP3 | XLogP3-AA: -0.1 |
| Complexity | 413 |
| Exact Mass | 345.07863824 |
| Formal Charge | 1 |
| Heavy Atom Count | 22 |
| Molecular Weight | 345.34 |
| Monoisotopic Mass | 345.07863824 |
| Isotope Atom Count | 0 |
| Physical Description | Solid |
| Rotatable Bond Count | 6 |
| Collision Cross Section | 179.9 Ų [M-2H+Na]- |
| Hydrogen Bond Donor Count | 3 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Topological Polar Surface Area | 151 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Regulatory Information：
REACH Registered Substance: Status: Active Update: 23-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24089
Hazard Classes and Categories：
Skin Sens. 1 (100%)
Production methods and uses
No production method and use information yet
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 0 shareMSDS
