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2140-79-6 molecular structure
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(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

ChemBase ID: 173235
Molecular Formular: C11H15N5O4
Molecular Mass: 281.2679
Monoisotopic Mass: 281.11240399
SMILES and InChIs

SMILES:
n1cnc2c(c1N)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)OC
Canonical SMILES:
CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO
InChI:
InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKey:
FPUGCISOLXNPPC-IOSLPCCCSA-N

Cite this record

CBID:173235 http://www.chembase.cn/molecule-173235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
IUPAC Traditional name
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
Synonyms
2'-O-Methyl-D-adenosine
5-(6-Aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
2'-O-Methyl Adenosine
CAS Number
2140-79-6
PubChem SID
164229145
PubChem CID
102213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M276150 external link Add to cart
PubChem 102213 external link
Data Source Data ID Price
TRC
M276150 external link Add to cart Please log in.
Data Source Data ID
PubChem 102213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.992759  H Acceptors
H Donor LogD (pH = 5.5) -1.5629786 
LogD (pH = 7.4) -1.4495004  Log P -1.4478374 
Molar Refractivity 67.9468 cm3 Polarizability 26.43153 Å3
Polar Surface Area 128.54 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
198-200°C expand Show data source
Storage Condition
Refrigerator 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 - M276150 external link
Adenosine analog. Used for preparation of nucleoside derivatives as inhibitors of RNA-dependent RNA viral polymerase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Eldrup, A.B., et al.: J. Med. Chem., 47, 2283 (2004)
  • • Shim, J., et al.: Antiviral Res., 243 (2004)
  • • Wang, M., et al.: J. Biol. Chem., 278, 9489 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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