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162254598 molecular structure
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diethyl {[2-(6-amino-9H-purin-9-yl)(2H4)ethoxy]methyl}phosphonate

ChemBase ID: 160463
Molecular Formular: C12H20N5O4P
Molecular Mass: 329.292061
Monoisotopic Mass: 329.12529078
SMILES and InChIs

SMILES:
c1(ncnc2c1ncn2CCOCP(=O)(OCC)OCC)N
Canonical SMILES:
CCOP(=O)(OCC)COCCn1cnc2c1ncnc2N
InChI:
InChI=1S/C12H20N5O4P/c1-3-20-22(18,21-4-2)9-19-6-5-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,3-6,9H2,1-2H3,(H2,13,14,15)
InChIKey:
SACBMARVYGBCAK-UHFFFAOYSA-N

Cite this record

CBID:160463 http://www.chembase.cn/molecule-160463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl {[2-(6-amino-9H-purin-9-yl)(2H4)ethoxy]methyl}phosphonate
IUPAC Traditional name
diethyl [2-(6-aminopurin-9-yl)(2H4)ethoxy]methylphosphonate
Synonyms
P-[[2-(6-Amino-9H-purin-9-yl)ethoxy-d4]methyl]phosphonic Acid Diethyl Ester
[[2-(6-Amino-9H-purin-9-yl)ethoxy-d4]methyl]phosphonic Acid Diethyl Ester
Adefovir-d4 Diethyl Ester
PubChem SID
162254598
PubChem CID
46780356

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A628917 external link Add to cart
PubChem 46780356 external link
Data Source Data ID Price
TRC
A628917 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780356 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.58806  H Acceptors
H Donor LogD (pH = 5.5) 0.108716056 
LogD (pH = 7.4) 0.25795364  Log P 0.26023793 
Molar Refractivity 81.578 cm3 Polarizability 31.71566 Å3
Polar Surface Area 114.38 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
Apperance
Off-White Solid expand Show data source
Melting Point
130-132°C expand Show data source
Storage Condition
Refrigerator 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 - A628917 external link
A labelled phosphonate ester of Adefovir, as an antiviral agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pompon., et al.: Biochem. Pharm., 43, 1769 (1992)
  • • Lefebvre., et al.: J. Med. Chem., 38, 3941 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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