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4338-47-0 molecular structure
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(2R,3S,5R)-2-{6-[(furan-2-ylmethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 172136
Molecular Formular: C15H17N5O5
Molecular Mass: 347.32598
Monoisotopic Mass: 347.12296867
SMILES and InChIs

SMILES:
[C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(ncn2)NCc1ccco1)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@H](C1O)O)n1cnc2c1ncnc2NCc1ccco1
InChI:
InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11?,12+,15-/m1/s1
InChIKey:
CAGLGYNQQSIUGX-BWIWHEPQSA-N

Cite this record

CBID:172136 http://www.chembase.cn/molecule-172136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,5R)-2-{6-[(furan-2-ylmethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
(2R,3S,5R)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms
NSC 120958
Kinetin Riboside
6-Furfurylaminopurine Riboside, N6-Furfuryladenosine
N-(2-Furanylmethyl)adenosine
CAS Number
4338-47-0
PubChem SID
164228046
PubChem CID
71267820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC K570050 external link Add to cart
PubChem 71267820 external link
Data Source Data ID Price
TRC
K570050 external link Add to cart Please log in.
Data Source Data ID
PubChem 71267820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.453007  H Acceptors
H Donor LogD (pH = 5.5) -1.0875263 
LogD (pH = 7.4) -1.005696  Log P -1.0045401 
Molar Refractivity 85.6925 cm3 Polarizability 32.82601 Å3
Polar Surface Area 138.69 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 to Off-White Solid expand Show data source
Melting Point
152-154°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 - K570050 external link
Used as an anticancer and antiviral agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cancer Res., 20, 1362 (1960)
  • • Virology, 38, 26 (1960)
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PATENTS

PATENTS

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INTERNET

INTERNET

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