Thiamine Pyrophosphate
Basic information
- CAS
136-08-3- Standard SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)([O-])O)c2C)c(N)n1- InChIKey
AYEKOFBPNLCAJY-UHFFFAOYSA-N- Molecular formula
- C12H18N4O7P2S
- Average molar mass
- 424.31 g/mol
- Monoisotopic mass
- 424.03714409
Overview
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-).
Names & identifiers
- Preferred name
- 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
Names & synonyms
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-)
Show more names
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
Database identifiers
- CAS
136-08-3、136-09-4- PubChem CID
- 5431
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 565
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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%)
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationA group of water-soluble vitamins, some of which are COENZYMES.
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Compound notes
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