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6736-58-9 molecular structure
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(2R,3S,5R)-2-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 165470
Molecular Formular: C11H14N4O4
Molecular Mass: 266.25326
Monoisotopic Mass: 266.10150495
SMILES and InChIs

SMILES:
[C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(ncc2)N)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@H](C1O)O)n1cnc2c1ccnc2N
InChI:
InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8?,9+,11-/m1/s1
InChIKey:
DBZQFUNLCALWDY-DZNMIZDJSA-N

Cite this record

CBID:165470 http://www.chembase.cn/molecule-165470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,5R)-2-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
(2R,3S,5R)-2-{4-aminoimidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms
4-Amino-1-(β-D-ribofuranosyl)-1H-imidazo(4,5)-pyridine
3-Deaza Adenosine
CAS Number
6736-58-9
PubChem SID
162259603
PubChem CID
59036309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D200875 external link Add to cart
PubChem 59036309 external link
Data Source Data ID Price
TRC
D200875 external link Add to cart Please log in.
Data Source Data ID
PubChem 59036309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.455601  H Acceptors
H Donor LogD (pH = 5.5) -1.7644441 
LogD (pH = 7.4) -1.7527436  Log P -1.752588 
Molar Refractivity 64.4218 cm3 Polarizability 26.000923 Å3
Polar Surface Area 126.65 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
Water expand Show data source
Apperance
White to Off-White SolidSolid expand Show data source
Melting Point
228-229°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 - D200875 external link
Possesses antiviral activity. It is an inhibitor of leukocyte adhesion to TNF-treated endothelial cells.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jurgensen, C.H., et al.: J. Immunol., 144, 653 (1990)
  • • Flexner, C.W., et al.: Lancet, 339, 438 (1990)
  • • Reddy, M., et al.: Prot. Sci., 17 2134 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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