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95058-80-3 molecular structure
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1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 165940
Molecular Formular: C10H12F2N2O5
Molecular Mass: 278.2094864
Monoisotopic Mass: 278.07142793
SMILES and InChIs

SMILES:
[C@H]1(C([C@@H](O[C@@H]1CO)n1c(=O)[nH]c(=O)c(c1)C)(F)F)O
Canonical SMILES:
OC[C@H]1O[C@H](C([C@H]1O)(F)F)n1cc(C)c(=O)[nH]c1=O
InChI:
InChI=1S/C10H12F2N2O5/c1-4-2-14(9(18)13-7(4)17)8-10(11,12)6(16)5(3-15)19-8/h2,5-6,8,15-16H,3H2,1H3,(H,13,17,18)/t5-,6+,8-/m1/s1
InChIKey:
FKWSSJHRJXJIMZ-GKROBHDKSA-N

Cite this record

CBID:165940 http://www.chembase.cn/molecule-165940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
Synonyms
2',2'-Difluorothymidine
2'-Deoxy-2',2'-difluoro Thymidine
CAS Number
95058-80-3
PubChem SID
162260073
PubChem CID
71315467

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D235470 external link Add to cart
PubChem 71315467 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71315467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.446978  H Acceptors
H Donor LogD (pH = 5.5) -0.6887625 
LogD (pH = 7.4) -0.6925505  Log P -0.68871397 
Molar Refractivity 55.6282 cm3 Polarizability 21.783693 Å3
Polar Surface Area 99.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D235470 external link
Gemcitabine (G305000) intermediate.

REFERENCES

REFERENCES

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  • • Barchi, J., et al.: J. Biochem. Biophys. Methods, 34, 11 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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