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86783-82-6 molecular structure
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(3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol

ChemBase ID: 99572
Molecular Formular: C6H11FO5
Molecular Mass: 182.1469432
Monoisotopic Mass: 182.05905167
SMILES and InChIs

SMILES:
F[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
Canonical SMILES:
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)F
InChI:
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1
InChIKey:
ZCXUVYAZINUVJD-IVMDWMLBSA-N

Cite this record

CBID:99572 http://www.chembase.cn/molecule-99572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
IUPAC Traditional name
(3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
Synonyms
2-Deoxy-2-fluoro-D-mannose
2-Fluoro-2-deoxy-D-glucose,mixture of anomers
2-脱氧-2-氟-D-葡萄糖,异头物混合物
CAS Number
86783-82-6
MDL Number
MFCD00797602
MFCD00063263
PubChem SID
162085835
PubChem CID
2737302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.021989  H Acceptors
H Donor LogD (pH = 5.5) -2.0414488 
LogD (pH = 7.4) -2.041551  Log P -2.0414474 
Molar Refractivity 34.2313 cm3 Polarizability 14.345064 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)
Melting Point
123-128°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C6H11FO5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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