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114248-23-6 molecular structure
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1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 167404
Molecular Formular: C9H10F2N2O5
Molecular Mass: 264.1829064
Monoisotopic Mass: 264.05577787
SMILES and InChIs

SMILES:
C1(C([C@H](O[C@H]1n1c(=O)[nH]c(=O)cc1)CO)O)(F)F
Canonical SMILES:
OC[C@H]1O[C@H](C(C1O)(F)F)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6?,7-/m1/s1
InChIKey:
FIRDBEQIJQERSE-ZJXFTUPMSA-N

Cite this record

CBID:167404 http://www.chembase.cn/molecule-167404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
Synonyms
2’-Deoxy-2’,2’-difluorouridine
2',2'-Difluorodeoxyuridine
2',2'-Difluoro-2'-deoxyuridine
CAS Number
114248-23-6
PubChem SID
162261537
PubChem CID
67279059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D445740 external link Add to cart
PubChem 67279059 external link
Data Source Data ID Price
TRC
D445740 external link Add to cart Please log in.
Data Source Data ID
PubChem 67279059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.194057  H Acceptors
H Donor LogD (pH = 5.5) -1.0843513 
LogD (pH = 7.4) -1.0911082  Log P -1.0842645 
Molar Refractivity 51.2711 cm3 Polarizability 20.00766 Å3
Polar Surface Area 99.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
147-149°C expand Show data source
Storage Condition
-20°C Freezer 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 - D445740 external link
A metabolite of Gemcitabine (G305000) in human plasma.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wiley, J., et al.: J. Clin. Invest., 69, 479 (1982)
  • • Gandhi, V., et al.: Cancer Res., 50, 3675 (1982)
  • • Abbruzzese, J., et al.: J. Clin. Oncol., 9, 491 (1982)
  • • Flanagan, S., et al.: J. Biol. Chem., 272, 18026 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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