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3056-18-6 molecular structure
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,6-dichloro-9H-purin-9-yl)oxolan-2-yl]methyl acetate

ChemBase ID: 167151
Molecular Formular: C16H16Cl2N4O7
Molecular Mass: 447.22684
Monoisotopic Mass: 446.03960423
SMILES and InChIs

SMILES:
n1c(nc2c(c1Cl)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)Cl
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1nc(Cl)nc2Cl)COC(=O)C
InChI:
InChI=1S/C16H16Cl2N4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKey:
PYXZXWLFAMZVPY-SDBHATRESA-N

Cite this record

CBID:167151 http://www.chembase.cn/molecule-167151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,6-dichloro-9H-purin-9-yl)oxolan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
Synonyms
NSC 76763
2,6-Dichloro-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)purine
CAS Number
3056-18-6
PubChem SID
162261284
PubChem CID
10253027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D435850 external link Add to cart
PubChem 10253027 external link
Data Source Data ID Price
TRC
D435850 external link Add to cart Please log in.
Data Source Data ID
PubChem 10253027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1996526  LogD (pH = 7.4) 1.199653 
Log P 1.199653  Molar Refractivity 97.0009 cm3
Polarizability 39.08851 Å3 Polar Surface Area 131.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
158-159°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 - D435850 external link
Protected nucleoside.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Elzein, E., et al.: Bioorg. Med. Chem. Lett., 17, 161 (2007)
  • • Franchetti, P., et al.: J. Med. Chem., 52, 2393 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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