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1217659-69-2 molecular structure
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1-[(2R,5S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,3-oxathiolan-5-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 169109
Molecular Formular: C14H23FN2O4SSi
Molecular Mass: 362.4923232
Monoisotopic Mass: 362.11318298
SMILES and InChIs

SMILES:
C1S[C@@H](O[C@@H]1n1cc(c(=O)[nH]c1=O)F)CO[Si](C(C)(C)C)(C)C
Canonical SMILES:
O=c1[nH]c(=O)n(cc1F)[C@@H]1CS[C@@H](O1)CO[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C14H23FN2O4SSi/c1-14(2,3)23(4,5)20-7-11-21-10(8-22-11)17-6-9(15)12(18)16-13(17)19/h6,10-11H,7-8H2,1-5H3,(H,16,18,19)/t10-,11+/m0/s1
InChIKey:
GDOJFNBPPKKOCH-WDEREUQCSA-N

Cite this record

CBID:169109 http://www.chembase.cn/molecule-169109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,5S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,3-oxathiolan-5-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,5S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,3-oxathiolan-5-yl]-5-fluoro-3H-pyrimidine-2,4-dione
Synonyms
1-((2R,5S)-2-((tert-Butyldimethylsilyloxy)methyl)-1,3-oxathiolan-5-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione
cis-5-Fluoro-1-[2-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-1,3-oxathiolan-5-yl]-2,4(1H,3H)-pyrimidinedione
CAS Number
1217659-69-2
PubChem SID
162263241
PubChem CID
46781613

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F591350 external link Add to cart
PubChem 46781613 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 46781613 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.677286  H Acceptors
H Donor LogD (pH = 5.5) 2.787443 
LogD (pH = 7.4) 2.607799  Log P 2.7903 
Molar Refractivity 83.2363 cm3 Polarizability 34.493073 Å3
Polar Surface Area 67.87 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
Dichloromethane expand Show data source
Diethyl Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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