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79541-46-1 molecular structure
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3-(4-azidophenyl)-1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one

ChemBase ID: 92579
Molecular Formular: C21H23N3O9
Molecular Mass: 461.42202
Monoisotopic Mass: 461.14342933
SMILES and InChIs

SMILES:
OC[C@H]1O[C@@H](Oc2c(C(=O)CCc3ccc(cc3)N=[N+]=[N-])c(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES:
[N-]=[N+]=Nc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI:
InChI=1S/C21H23N3O9/c22-24-23-11-4-1-10(2-5-11)3-6-13(27)17-14(28)7-12(26)8-15(17)32-21-20(31)19(30)18(29)16(9-25)33-21/h1-2,4-5,7-8,16,18-21,25-26,28-31H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey:
AXCDEMZKQHNYNE-QNDFHXLGSA-N

Cite this record

CBID:92579 http://www.chembase.cn/molecule-92579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-azidophenyl)-1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one
IUPAC Traditional name
3-(4-azidophenyl)-1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propan-1-one
Synonyms
3-(4-Azidophenyl)-1-[2-(β-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-1-propanone
4-Azidophlorizin
CAS Number
79541-46-1
MDL Number
MFCD00269920
PubChem SID
162079277
PubChem CID
133219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 133219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.901947  H Acceptors 11 
H Donor LogD (pH = 5.5) 1.5856563 
LogD (pH = 7.4) 1.4694418  Log P 1.7014073 
Molar Refractivity 114.1584 cm3 Polarizability 43.342953 Å3
Polar Surface Area 186.34 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Orange Solid expand Show data source
Melting Point
168-170°C dec. expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Apollo Scientific Ltd - OR9251T external link
High affinity probe & photoaffinity label for the glucosetransport system in brush border membranes.
Toronto Research Chemicals - A925000 external link
A high affinity probe and photoaffinity label for the glucose transport system in brush border membranes.

REFERENCES

REFERENCES

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  • • Hosang, M., et al.: FEBS Lett., 130, 244-248 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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