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154-87-0 molecular structure
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3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium chloride

ChemBase ID: 102784
Molecular Formular: C12H19ClN4O7P2S
Molecular Mass: 460.767382
Monoisotopic Mass: 460.01382091
SMILES and InChIs

SMILES:
[Cl-].Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
Canonical SMILES:
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O.[Cl-]
InChI:
InChI=1S/C12H18N4O7P2S.ClH/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);1H
InChIKey:
YXVCLPJQTZXJLH-UHFFFAOYSA-N

Cite this record

CBID:102784 http://www.chembase.cn/molecule-102784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium chloride
IUPAC Traditional name
thiamin pyrophosphate chloride
Synonyms
Cocarboxylase
Aneurinepyrophosphoric acid
THIAMINE PYROPHOSPHATE CHLORIDE
Thiamine pyrophosphate chloride
Thiamine pyrophosphate
CAS Number
154-87-0
EC Number
205-836-1
MDL Number
MFCD00038740
Beilstein Number
3875902
PubChem SID
24893100
162090076
PubChem CID
9068

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9068 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7783059  H Acceptors
H Donor LogD (pH = 5.5) -6.8818817 
LogD (pH = 7.4) -7.1881843  Log P -5.799554 
Molar Refractivity 95.1455 cm3 Polarizability 36.066635 Å3
Polar Surface Area 168.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
0°C, Protect from light expand Show data source
RTECS
XI7552000 expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥95% expand Show data source
≥95.0% (HPLC) expand Show data source
93% expand Show data source
Certificate of Analysis
Download expand Show data source
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Empirical Formula (Hill Notation)
C12H19ClN4O7P2S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02103030 external link
Purity: 93%
NOT FOR EXPORT
MP Biomedicals - 02194643 external link
Cell Culture Reagent
Purity: 93%
Sigma Aldrich - C8754 external link
Application
Thiamine pyrophosphate has been used in a study to assess decarboxylation mechanisms in biological systems. Thiamine pyrophosphate has also been used in a study to investigate radical reactions of thiamin pyrophosphate in 2-oxoacid oxidoreductases.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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