Thiamin pyrophosphate

Details

• Internal ID: e21e4136-a185-4b12-81d5-cd1be47c4e8a
• 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]ethoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES (Canonical): CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)[O-]
• SMILES (Isomeric): CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)[O-]
• InChI: InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)
• InChI Key: AYEKOFBPNLCAJY-UHFFFAOYSA-N
• Popularity: 40 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₄O₇P₂S
• Molecular Weight: 424.31 g/mol
• Exact Mass: 424.03714409 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: -1.20

Synonyms

• 136-09-4
• thiamine diphosphate
• thiamine(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 phosphate
• 2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazoniol-5-yl]ethyl dihydrogen diphosphate
• CHEBI:45931
• 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazoniol-5-yl]ethyl dihydrogen diphosph
• EINECS 205-230-7
• Co-Zymase II
• 2-(3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-1,3-thiazoniol-5-yl)ethyl dihydrogen diphosphate
• Thiazolium, 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
• Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt
• SCHEMBL249346
• DB01987
• EN300-19628743
• W-109485
• Q27093081
• 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate
• 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.99%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	93.59%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.11%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.40%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	90.38%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.49%	97.36%
CHEMBL1907	P15144	Aminopeptidase N	88.56%	93.31%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.31%	83.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.43%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.36%	98.95%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.23%	94.01%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.81%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.31%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.43%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.03%	85.14%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.42%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5431
• LOTUS: LTS0222009
• wikiData: Q27093081