Molecular Identity
Thiamine Pyrophosphate
[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID: 5431
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-).
2D Structure
Properties
C12H18N4O7P2S
Molecular Formula
424.31
Molecular Weight
g/mol
424.0371
Exact Mass
Da
-1.2
XLogP
Drug-like (Lipinski: < 5)
200
TPSA
May have limited oral absorption
3
H-Bond Donors
11
H-Bond Acceptors
565
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)[O-]Isomeric SMILES
SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)[O-]Synonyms(20)
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-)thiamin diphosphate[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphateThiamine Impurity 20
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Thiamine Pyrophosphate
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