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1020719-94-1 molecular structure
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({[1-(6-amino-9H-purin-9-yl)(2H6)propan-2-yl]oxy}methyl)phosphonic acid

ChemBase ID: 178148
Molecular Formular: C9H14N5O4P
Molecular Mass: 287.212321
Monoisotopic Mass: 287.07834058
SMILES and InChIs

SMILES:
n1cnc2c(c1N)ncn2CC(OCP(=O)(O)O)C
Canonical SMILES:
CC(Cn1cnc2c1ncnc2N)OCP(=O)(O)O
InChI:
InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)
InChIKey:
SGOIRFVFHAKUTI-UHFFFAOYSA-N

Cite this record

CBID:178148 http://www.chembase.cn/molecule-178148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[1-(6-amino-9H-purin-9-yl)(2H6)propan-2-yl]oxy}methyl)phosphonic acid
IUPAC Traditional name
{[1-(6-aminopurin-9-yl)(2H6)propan-2-yl]oxy}methylphosphonic acid
Synonyms
2(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]-d6-phosphonic Acid
9-(2-Phosphonomethoxypropyl)adenine-d6
PMPA-d6
rac-GS-1278-d6
rac-Tenefovir-d6
rac Tenofovir-d6
CAS Number
1020719-94-1
PubChem SID
164234058
PubChem CID
45040468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T018502 external link Add to cart
PubChem 45040468 external link
Data Source Data ID Price
TRC
T018502 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3504702  H Acceptors
H Donor LogD (pH = 5.5) -3.5553482 
LogD (pH = 7.4) -3.5490735  Log P -4.1293197 
Molar Refractivity 67.535 cm3 Polarizability 25.787909 Å3
Polar Surface Area 136.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Warm DMSO expand Show data source
Warm Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
258-260°C expand Show data source
Storage Condition
-20°C Freezer 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 - T018502 external link
A deuterated acyclic phosphonate nucleotide analogue, reverse transcriptase inhibitor. Used as an anti-HIV agent. Antiviral.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shaw, J.-P., et al.: Pharm. Res., 14, 1824 (1997)
  • • Wyles, D., et al.: Clin Infect. Dis., 40, 174 (1997)
  • • Peng, J., et al.: J. Clin. Pharmacol., 46, 265 (1997)
  • • Seminari, E., et al.: J. Antimicrob. Chemother., 60, 831 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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