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206646-04-0 molecular structure
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{[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

ChemBase ID: 178151
Molecular Formular: C9H15N5O7P2
Molecular Mass: 367.192222
Monoisotopic Mass: 367.04467111
SMILES and InChIs

SMILES:
n1cnc2c(c1N)ncn2C[C@H](OCP(=O)(O)OP(=O)(O)O)C
Canonical SMILES:
C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OP(=O)(O)O)O
InChI:
InChI=1S/C9H15N5O7P2/c1-6(20-5-22(15,16)21-23(17,18)19)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1
InChIKey:
BQDRSOMUPPCKPB-ZCFIWIBFSA-N

Cite this record

CBID:178151 http://www.chembase.cn/molecule-178151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid
IUPAC Traditional name
({[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxyphosphonic acid
Synonyms
[(1R)-2(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]-isohypophosphoric Acid
Tenofovir Phosphate, >60% (mixture of diastereomers)
CAS Number
206646-04-0
PubChem SID
164234061
PubChem CID
6320284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T018510 external link Add to cart
PubChem 6320284 external link
Data Source Data ID Price
TRC
T018510 external link Add to cart Please log in.
Data Source Data ID
PubChem 6320284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6539383  H Acceptors 10 
H Donor LogD (pH = 5.5) -5.842723 
LogD (pH = 7.4) -6.190317  Log P -3.8867443 
Molar Refractivity 78.4079 cm3 Polarizability 30.436918 Å3
Polar Surface Area 182.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>140°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - T018510 external link
A metabolite of Tenofovir (T018500).This compound contains an undetermined amout of water and phosphoric acid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Michelson, A.M., et al.: Biochim. Biophys. Acta, 91, 1 (1964)
  • • Rosenberg, I., et al.: Collect. Czeck. Chem. Commun., 50, 1507 (1964)
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PATENTS

PATENTS

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INTERNET

INTERNET

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