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50-90-8 molecular structure
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5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 109483
Molecular Formular: C9H11ClN2O5
Molecular Mass: 262.64704
Monoisotopic Mass: 262.03564914
SMILES and InChIs

SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Cl)c(=O)[nH]c1=O
Canonical SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Cl)c(=O)[nH]c1=O
InChI:
InChI=1S/C9H11ClN2O5/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)/t5-,6+,7+/m0/s1
InChIKey:
NJCXGFKPQSFZIB-RRKCRQDMSA-N

Cite this record

CBID:109483 http://www.chembase.cn/molecule-109483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
Synonyms
5-CHLORODESOXYURIDINE
CldU
5-Chloro-2′-deoxyuridine
CAS Number
50-90-8
MDL Number
MFCD00006531
PubChem SID
24892910
162095245
PubChem CID
65510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 65510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.972004  H Acceptors
H Donor LogD (pH = 5.5) -0.85526407 
LogD (pH = 7.4) -0.95558345  Log P -0.8538184 
Molar Refractivity 55.8462 cm3 Polarizability 22.147081 Å3
Polar Surface Area 99.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
YU7400000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-40 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332-H351 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211230 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C6891 external link
Application
5-Chloro-2′-deoxyuridine (CldU) is used as a thymidine analogue to study the miscoding potential of hypochlorous acid damage to DNA and DNA precursors. When used with antibody based immunofluorescent imaging, 5-Chloro-2′-deoxyuridine incorporation may be used in protocols to identify sites of DNA replication. CldU may be used as a labeling substrate in conjunction with other halogenated uridine labeling substrates such as bromodeoxyuridine (BrdU) and/or iododeoxyuridine (IdU).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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