Home > Compound List > Compound details
50-91-9 molecular structure
click picture or here to close

5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 102919
Molecular Formular: C9H11FN2O5
Molecular Mass: 246.1924432
Monoisotopic Mass: 246.06519968
SMILES and InChIs

SMILES:
OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
Canonical SMILES:
OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
InChI:
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)
InChIKey:
ODKNJVUHOIMIIZ-UHFFFAOYSA-N

Cite this record

CBID:102919 http://www.chembase.cn/molecule-102919.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
@floxuridine
floxuridine
Synonyms
2'-Deoxy-5-Fluorouridine
Floxuridine
5-Fluoro-2'-deoxyuridine
5-FLUORODEOXYURIDINE
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CAS Number
50-91-9
EC Number
200-072-5
MDL Number
MFCD00066758
PubChem SID
162090291
PubChem CID
3363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.678643  H Acceptors
H Donor LogD (pH = 5.5) -1.3179972 
LogD (pH = 7.4) -1.4962441  Log P -1.3151612 
Molar Refractivity 51.2578 cm3 Polarizability 20.081879 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)
Melting Point
150-151;145 °C expand Show data source
Hydrophobicity(logP)
-1.405 expand Show data source
Storage Condition
-20°C expand Show data source
RTECS
YU7525000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
Purity
≥98% expand Show data source
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02105551 external link
Inhibitor of DNA Synthesis.
Crystalline
Purity: 98+%

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle