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123318-82-1 molecular structure
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(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

ChemBase ID: 164863
Molecular Formular: C10H11ClFN5O3
Molecular Mass: 303.6774432
Monoisotopic Mass: 303.05344514
SMILES and InChIs

SMILES:
n1c(nc2c(c1N)ncn2[C@H]1C([C@H]([C@H](O1)CO)O)F)Cl
Canonical SMILES:
OC[C@H]1O[C@H](C([C@H]1O)F)n1cnc2c1nc(Cl)nc2N
InChI:
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4?,6+,9-/m1/s1
InChIKey:
WDDPHFBMKLOVOX-MRJHDXJTSA-N

Cite this record

CBID:164863 http://www.chembase.cn/molecule-164863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
IUPAC Traditional name
(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
Synonyms
2-Chloro-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-9H-purin-6-amine
Clolar
Clofarabine
CAS Number
123318-82-1
PubChem SID
162258997
PubChem CID
16760208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C586890 external link Add to cart
PubChem 16760208 external link
Data Source Data ID Price
TRC
C586890 external link Add to cart Please log in.
Data Source Data ID
PubChem 16760208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.70945  H Acceptors
H Donor LogD (pH = 5.5) -0.29132771 
LogD (pH = 7.4) -0.29132396  Log P -0.29132175 
Molar Refractivity 67.0021 cm3 Polarizability 25.781265 Å3
Polar Surface Area 119.31 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
Apperance
White Solid expand Show data source
Melting Point
228-231°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 - C586890 external link
Second generation purine nucleoside analog; antimetabolite that inhibits DNA synthesis and resists deamination by adenosine deaminase. Antineoplastic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gandhi, V., et al.: Clin. Cancer Res., 9, 6335 (2003)
  • • Kantarjian, H., et al.: Blood, 102, 2379 (2003)
  • • Faderl, S., et al.: Cancer, 103, 1985 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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