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7286-46-6 molecular structure
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(4S)-6-(hydroxymethyl)oxane-2,3,4-triol

ChemBase ID: 165962
Molecular Formular: C6H12O5
Molecular Mass: 164.15648
Monoisotopic Mass: 164.06847348
SMILES and InChIs

SMILES:
C1[C@@H](C(C(OC1CO)O)O)O
Canonical SMILES:
OCC1C[C@H](O)C(C(O1)O)O
InChI:
InChI=1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3?,4-,5?,6?/m0/s1
InChIKey:
HDEMQQHXNOJATE-NKEXCQMJSA-N

Cite this record

CBID:165962 http://www.chembase.cn/molecule-165962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-6-(hydroxymethyl)oxane-2,3,4-triol
IUPAC Traditional name
(4S)-6-(hydroxymethyl)oxane-2,3,4-triol
Synonyms
4-Deoxy-D-xylo-hexose
4-Deoxy-D-glucose
CAS Number
7286-46-6
PubChem SID
162260095
PubChem CID
45038826

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D239045 external link Add to cart
PubChem 45038826 external link
Data Source Data ID Price
TRC
D239045 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038826 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.327487  H Acceptors
H Donor LogD (pH = 5.5) -2.2422452 
LogD (pH = 7.4) -2.2422957  Log P -2.2422445 
Molar Refractivity 34.8263 cm3 Polarizability 14.43744 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
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
105-110°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 - D239045 external link
A potential inhibitor for lactose synthase.

REFERENCES

REFERENCES

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  • • Wheat, R.W., et al.: Biochem. Biophys. Res. Commun., 9, 120 (1962)
  • • Montgomery, J.A., et al.: J. Med. Chem., 18, 571 (1962)
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PATENTS

PATENTS

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INTERNET

INTERNET

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