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120401-32-3 molecular structure
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(2S,3S,5R)-2-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 164169
Molecular Formular: C11H12ClN3O4
Molecular Mass: 285.68368
Monoisotopic Mass: 285.05163356
SMILES and InChIs

SMILES:
C1(O)[C@@H](CO)O[C@@H]([C@H]1O)n1c2c(c(ncn2)Cl)cc1
Canonical SMILES:
OC[C@H]1O[C@@H]([C@H](C1O)O)n1ccc2c1ncnc2Cl
InChI:
InChI=1S/C11H12ClN3O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2/t6-,7?,8+,11+/m1/s1
InChIKey:
BFDDOTZWMOKUCD-XUPSQLBYSA-N

Cite this record

CBID:164169 http://www.chembase.cn/molecule-164169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,5R)-2-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
(2S,3S,5R)-2-{4-chloropyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms
4-Chloro-7-α-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine
6-Chloro-7-deazapurine-α-D-riboside
CAS Number
120401-32-3
PubChem SID
162258304
PubChem CID
46783438

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365181 external link Add to cart
PubChem 46783438 external link
Data Source Data ID Price
TRC
C365181 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783438 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.45567  H Acceptors
H Donor LogD (pH = 5.5) -0.2375031 
LogD (pH = 7.4) -0.2200015  Log P -0.21976979 
Molar Refractivity 66.2238 cm3 Polarizability 26.221851 Å3
Polar Surface Area 100.63 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 (sparingly) expand Show data source
Apperance
White Solid expand Show data source
Melting Point
190-194°C 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 - C365181 external link
An adenosine kinase inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dunn, D., et al.: Lancet, 353, 1829 (1999)
  • • El Kouni, M., et al.: Pharmacol. Ther., 99, 283 (1999)
  • • Tromp, R., et al.: J. Med. Chem., 47, 5441 (1999)
  • • Anderson, A., et al.: Drug Discovery Today, 10, 121 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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