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6046-63-5 molecular structure
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[(2R,3S,5R)-3-(acetyloxy)-5-(5-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate

ChemBase ID: 164182
Molecular Formular: C13H15ClN2O7
Molecular Mass: 346.7204
Monoisotopic Mass: 346.05677851
SMILES and InChIs

SMILES:
[C@@H]1(C[C@@H](O[C@@H]1COC(=O)C)n1c(=O)[nH]c(=O)c(c1)Cl)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1C[C@@H](O[C@@H]1COC(=O)C)n1cc(Cl)c(=O)[nH]c1=O
InChI:
InChI=1S/C13H15ClN2O7/c1-6(17)21-5-10-9(22-7(2)18)3-11(23-10)16-4-8(14)12(19)15-13(16)20/h4,9-11H,3,5H2,1-2H3,(H,15,19,20)/t9-,10+,11+/m0/s1
InChIKey:
VYGRPIVVXOHVEA-HBNTYKKESA-N

Cite this record

CBID:164182 http://www.chembase.cn/molecule-164182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,5R)-3-(acetyloxy)-5-(5-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,5R)-3-(acetyloxy)-5-(5-chloro-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl acetate
Synonyms
5-Chloro-2'-deoxyuridine 3',5'-Diacetate
5-Chloro-3',5'-di-O-acetyl-2'-deoxyuridine
CAS Number
6046-63-5
PubChem SID
162258317
PubChem CID
11002516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365236 external link Add to cart
PubChem 11002516 external link
Data Source Data ID Price
TRC
C365236 external link Add to cart Please log in.
Data Source Data ID
PubChem 11002516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.972004  H Acceptors
H Donor LogD (pH = 5.5) 0.026986754 
LogD (pH = 7.4) -0.07333268  Log P 0.028432392 
Molar Refractivity 74.1492 cm3 Polarizability 29.854048 Å3
Polar Surface Area 111.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Apperance
White Crystalline Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C365236 external link
A halogenated uridine derivative used in pharmaceutical compositions.

REFERENCES

REFERENCES

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  • • Brammer, K., et al.: Biochim. Biophys. Acta, 72, 217 (1963)
  • • Uesugi, S., et al.: Chem. Pharm. Bull., 26, 3040 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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