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62211-93-2 molecular structure
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(2R,3R,4R,5S)-4,5-bis(acetyloxy)-2-methyloxolan-3-yl acetate

ChemBase ID: 166020
Molecular Formular: C11H16O7
Molecular Mass: 260.24054
Monoisotopic Mass: 260.08960285
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H](O[C@H]1OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1[C@H](OC(=O)C)O[C@@H]([C@H]1OC(=O)C)C
InChI:
InChI=1S/C11H16O7/c1-5-9(16-6(2)12)10(17-7(3)13)11(15-5)18-8(4)14/h5,9-11H,1-4H3/t5-,9-,10-,11+/m1/s1
InChIKey:
NXEJETQVUQAKTO-PRTGYXNQSA-N

Cite this record

CBID:166020 http://www.chembase.cn/molecule-166020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5S)-4,5-bis(acetyloxy)-2-methyloxolan-3-yl acetate
IUPAC Traditional name
(2R,3R,4R,5S)-4,5-bis(acetyloxy)-2-methyloxolan-3-yl acetate
Synonyms
1,2,3-Tri-O-acetyl-5-deoxy-β-D-ribofuranose
5-Deoxy-β-D-ribofuranose Triacetate
5-Deoxy-1,2,3-triacetyl-5-deoxy-β-D-ribose
CAS Number
62211-93-2
PubChem SID
162260153
PubChem CID
11821332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D281900 external link Add to cart
PubChem 11821332 external link
Data Source Data ID Price
TRC
D281900 external link Add to cart Please log in.
Data Source Data ID
PubChem 11821332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.06808192  LogD (pH = 7.4) 0.06808192 
Log P 0.06808192  Molar Refractivity 55.8717 cm3
Polarizability 23.490639 Å3 Polar Surface Area 88.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
64-66°C expand Show data source
Storage Condition
Refrigerator 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 - D281900 external link
Intermediate in the preparation of Cepecitabine.

REFERENCES

REFERENCES

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  • • Wang, G., et al.: J. Med. Chem., 43, 2566 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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