2-{3-[(4-Amino-2-methylpyrimidin-5-YL)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-YL}ethyl trihydrogen diphosphate

Base Information

• Chemical Name: 2-{3-[(4-Amino-2-methylpyrimidin-5-YL)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-YL}ethyl trihydrogen diphosphate
• CAS No.: 59733-97-0
• Molecular Formula: C12H18 N4 O8 P2 S
• Molecular Weight: 440.31
• DSSTox Substance ID: DTXSID20975145
• Nikkaji Number: J2.026.404G
• Wikidata: Q27466792
• Pharos Ligand ID: 8UF57PSZRHL3
• ChEMBL ID: CHEMBL403021
• Mol file: 59733-97-0.mol

Synonyms:thiamine thiazolone diphosphate;thiamine thiazolone pyrophosphate

Chemical Property of 2-{3-[(4-Amino-2-methylpyrimidin-5-YL)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-YL}ethyl trihydrogen diphosphate

Chemical Property:

• Vapor Pressure: 5.6E-22mmHg at 25°C
• Boiling Point: 723.6°C at 760 mmHg
• Flash Point: 391.4°C
• PSA: 234.95000
• Density: 1.697g/cm³
• LogP: 1.29710
• XLogP3: -2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 440.03205871
• Heavy Atom Count: 27
• Complexity: 701

Purity/Quality:

99% ^*data from raw suppliers

OxoThiamineO-Diphosphate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SC(=O)N1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O
• Uses: Oxo Thiamine O-Diphosphate is a thiamine analogs as inhibitors of enzyme transketolase.