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128376-91-0 molecular structure
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(2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-[(trichloroethanimidoyl)oxy]oxan-3-yl acetate

ChemBase ID: 178868
Molecular Formular: C13H16Cl3NO8
Molecular Mass: 420.62704
Monoisotopic Mass: 418.99414952
SMILES and InChIs

SMILES:
O1[C@@H]([C@H]([C@H]([C@@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=N)C(Cl)(Cl)Cl
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC[C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=N)C(Cl)(Cl)Cl
InChI:
InChI=1S/C13H16Cl3NO8/c1-5(18)22-8-4-21-11(25-12(17)13(14,15)16)10(24-7(3)20)9(8)23-6(2)19/h8-11,17H,4H2,1-3H3/t8-,9+,10-,11-/m1/s1
InChIKey:
NAGHJYXWJQCCPK-LMLFDSFASA-N

Cite this record

CBID:178868 http://www.chembase.cn/molecule-178868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-[(trichloroethanimidoyl)oxy]oxan-3-yl acetate
IUPAC Traditional name
(2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-[(trichloroethanimidoyl)oxy]oxan-3-yl acetate
Synonyms
2,3,4-Triacetate α-D-Xylopyranose 1-(2,2,2-Trichloroethanimidate)
2,3,4-Tri-O-acetyl-α-D-xylopyranosyl Trichloroacetimidate
CAS Number
128376-91-0
PubChem SID
164234778
PubChem CID
11122660

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T767030 external link Add to cart
PubChem 11122660 external link
Data Source Data ID Price
TRC
T767030 external link Add to cart Please log in.
Data Source Data ID
PubChem 11122660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1908929  LogD (pH = 7.4) 1.1942378 
Log P 1.1942806  Molar Refractivity 94.8224 cm3
Polarizability 34.49312 Å3 Polar Surface Area 121.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
100-102°° expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - T767030 external link
A xylose derivative for the treatment of proliferative disorders.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Roeser, K., et al.: Biochim. Biophys. Acta, 657, 321 (1981)
  • • Mega, T., et al.: J. Biochem., 94, 1637 (1981)
  • • Notenboom, V., et al.: Biochemistry, 37, 4751 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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