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316-46-1 molecular structure
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1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 169273
Molecular Formular: C9H11FN2O6
Molecular Mass: 262.1918432
Monoisotopic Mass: 262.0601143
SMILES and InChIs

SMILES:
[C@H]1(C([C@@H]([C@@H](O1)n1c(=O)[nH]c(=O)c(c1)F)O)O)CO
Canonical SMILES:
OC[C@H]1O[C@H]([C@H](C1O)O)n1cc(F)c(=O)[nH]c1=O
InChI:
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5?,6+,8-/m1/s1
InChIKey:
FHIDNBAQOFJWCA-TZLAVLDLSA-N

Cite this record

CBID:169273 http://www.chembase.cn/molecule-169273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrimidine-2,4-dione
Synonyms
5-FUrd
NSC 146604
NSC 519273
5-Fluoro Uridine
CAS Number
316-46-1
PubChem SID
162263405
PubChem CID
54669724

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F596500 external link Add to cart
PubChem 54669724 external link
Data Source Data ID Price
TRC
F596500 external link Add to cart Please log in.
Data Source Data ID
PubChem 54669724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.674215  H Acceptors
H Donor LogD (pH = 5.5) -2.2186642 
LogD (pH = 7.4) -2.3983889  Log P -2.2157993 
Molar Refractivity 52.7685 cm3 Polarizability 20.810516 Å3
Polar Surface Area 119.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
170-174°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F596500 external link
5-Fluoro Uridine is an active metabolite of Doxifluridine (D556750).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bollag, W., et al.: Eur. J. Cancer, 16, 427 (1980)
  • • Pinedo, H., et al.: J. Clin. Oncol., 6, 1653 (1980)
  • • Ishikawa, T., et al.: Biochem. Pharmacol., 55, 1091 (1980)
  • • Schuller, J., et al.: Cancer Chemother. Pharmacol., 45, 291 (1980)
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PATENTS

PATENTS

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INTERNET

INTERNET

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