Thiamine phosphoric acid ester

Details

• Internal ID: 978aa5c7-8ba4-4353-9223-842934bb8a2c
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Thiamines > Thiamine phosphates
• IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl hydrogen phosphate
• SMILES (Canonical): CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)[O-]
• SMILES (Isomeric): CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)[O-]
• InChI: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)
• InChI Key: HZSAJDVWZRBGIF-UHFFFAOYSA-N
• Popularity: 157 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇N₄O₄PS
• Molecular Weight: 344.33 g/mol
• Exact Mass: 344.07081321 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: -0.20

Synonyms

• thiamine monophosphate
• Thiamine ester phosphate
• 495-23-8
• thiamine(1+) monophosphate
• 71F2V60NN0
• 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
• Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, inner salt
• 2-(3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methylthiazol-3-ium-5-yl)ethyl hydrogen phosphate
• UNII-71F2V60NN0
• 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate
• Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-, inner salt
• SCHEMBL4323335
• CHEBI:37574
• thiamine(1+) monophosphate(1-)
• HZSAJDVWZRBGIF-UHFFFAOYSA-N
• DTXSID501114461
• MONOPHOSPHOTHIAMINE INNER SALT
• DB03416
• Q27094344
• 3-[(4-Aamino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium inner salt
• 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.28%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	92.02%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.96%	89.34%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.74%	97.36%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.56%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.55%	94.01%
CHEMBL1907	P15144	Aminopeptidase N	86.37%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.15%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.06%	93.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.54%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.51%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3382778
• LOTUS: LTS0080581
• wikiData: Q27094344