Thiamine triphosphoric acid ester
Basic information
- CAS
3475-65-8- Standard SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)([O-])O)c2C)c(N)n1- InChIKey
IWLROWZYZPNOFC-UHFFFAOYSA-N- Molecular formula
- C12H19N4O10P3S
- Average molar mass
- 504.29 g/mol
- Monoisotopic mass
- 504.00347498
Overview
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-).
Names & identifiers
- Preferred name
- 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
- English name
- Thiamine Triphosphate
- Molecular formula
- C12H19N4O10P3S
- Molecular weight
- 504.28
Names & synonyms
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
Show more names
Thiamine Triphosphate TrioctylamineC03028Thiamine Impurity 38Tocopherol Impurity 15Rasagiline Impurity 33-13C3IWLROWZYZPNOFC-UHFFFAOYSA-NThiamine Impurity 49 Monomer
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 726
Physicochemical properties
- solubility
- Water (Slightly)
- form
- Solid
- color
- White to Pale Yellow
- Stability
- Hygroscopic, Unstable in Solution
- FDA UNII
- 464 M6AQ7IV · 464M6AQ7IV
Chemistry & industry
Applications
UsesThiamine Triphosphate is a derivative of Thiamine (T344185) which is a essential nutrient required for carbohydrate metabolism.
Additional notes
DefinitionChEBI: Thiamine(1+) triphosphate is a thiamine phosphate that is thiamine(1+) in which the hydroxy group is replaced by a triphosphate group. It is found in low amounts in most vertebrate tissues and can phosphorylate certain proteins. It has a role as a mouse metabolite, an Escherichia coli metabolite, a rat metabolite, a human metabolite, an Arabidopsis thaliana metabolite, a mammalian metabolite and a fungal metabolite. It is a thiamine phosphate and a vitamin B1. It is a conjugate acid of a thiamine(1+) triphosphate(1-).
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