Home > Compound List > Compound details
50-90-8 molecular structure
click picture or here to close

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

ChemBase ID: 164181
Molecular Formular: C9H11ClN2O5
Molecular Mass: 262.64704
Monoisotopic Mass: 262.03564914
SMILES and InChIs

SMILES:
[C@H]1(C[C@@H](O[C@@H]1CO)n1c(=O)[nH]c(=O)c(c1)Cl)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-/m1/s1
InChIKey:
NJCXGFKPQSFZIB-FSDSQADBSA-N

Cite this record

CBID:164181 http://www.chembase.cn/molecule-164181.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
5-chloro-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
Synonyms
5-Chloro-2'-deoxyuridine
2'-Deoxy-5-chlorouridine
5-Chlorodeoxyuridine
Chlorodeoxyuridine
5-Chloro-2'-deoxyuridine
CAS Number
50-90-8
PubChem SID
162258316
PubChem CID
10956375

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365235 external link Add to cart
PubChem 10956375 external link
Data Source Data ID Price
TRC
C365235 external link Add to cart Please log in.
Data Source Data ID
PubChem 10956375 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

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
>171°C (dec.) 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 - C365235 external link
A halogenated uridine derivative used in pharmaceutical compositions.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brammer, K., et al.: Biochim. Biophys. Acta, 72, 217 (1963)
  • • Uesugi, S., et al.: Chem. Pharm. Bull., 26, 3040 (1978)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle