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14049-03-7 molecular structure
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(4S,5R)-4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol

ChemBase ID: 165933
Molecular Formular: C6H11FO5
Molecular Mass: 182.1469432
Monoisotopic Mass: 182.05905167
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C(C(OC1CO)O)O)F)O
Canonical SMILES:
OCC1OC(O)C([C@H]([C@@H]1O)F)O
InChI:
InChI=1S/C6H11FO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1H2/t2?,3-,4+,5?,6?/m0/s1
InChIKey:
BUMRBAMACDBPKO-ZVGIEJTISA-N

Cite this record

CBID:165933 http://www.chembase.cn/molecule-165933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,5R)-4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol
IUPAC Traditional name
(4S,5R)-4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol
Synonyms
3-Fluorodeoxyglucose
3-Deoxy-3-fluoro-D-glucopyranose
3-Deoxy-3-fluoro-D-glucose
3-Deoxy-3-fluoro-D-mannose
CAS Number
14049-03-7
87764-46-3
PubChem SID
162260066
PubChem CID
71315462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71315462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.255882  H Acceptors
H Donor LogD (pH = 5.5) -2.041448 
LogD (pH = 7.4) -2.041508  Log P -2.0414474 
Molar Refractivity 34.2313 cm3 Polarizability 14.34486 Å3
Polar Surface Area 90.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Water (10mg/0.2ml) expand Show data source
Apperance
White Solid expand Show data source
White to Off-White Solid expand Show data source
Melting Point
112-114°C expand Show data source
152-154°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D235200 external link
Shown to be metabolized in yeast.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Biochem. J., 209 (3)
  • • 677-685 (1983)
  • • ACS Symp. Ser., 28, 99-116 (1976)
  • • Can. J. Biochem., 55, 369 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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