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4084-27-9 molecular structure
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(5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-one

ChemBase ID: 153931
Molecular Formular: C6H10O5
Molecular Mass: 162.1406
Monoisotopic Mass: 162.05282342
SMILES and InChIs

SMILES:
C1[C@@H]([C@H](OC(C1=O)O)CO)O
Canonical SMILES:
OC[C@H]1OC(O)C(=O)C[C@@H]1O
InChI:
InChI=1S/C6H10O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3,5-8,10H,1-2H2/t3-,5+,6?/m0/s1
InChIKey:
UHPMJDGOAZMIID-OPAZFOKUSA-N

Cite this record

CBID:153931 http://www.chembase.cn/molecule-153931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
IUPAC Traditional name
(5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-one
Synonyms
3-Deoxy-D-erythro-hexosulose
3-Deoxyglucosone
CAS Number
4084-27-9
PubChem SID
162248070
PubChem CID
71311760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
75762 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.440278  H Acceptors
H Donor LogD (pH = 5.5) -1.6789145 
LogD (pH = 7.4) -1.6793048  Log P -1.6789095 
Molar Refractivity 33.9119 cm3 Polarizability 13.910811 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
Purity
≥75% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C6H10O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 75762 external link
Application
3-Deoxyglucosone is used as a reference for the analysis and detection of glucose degradation products, glycating agents, generated by processes such as heat sterilization.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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