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1020719-38-3 molecular structure
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diethyl ({[1-(6-amino-9H-purin-9-yl)(2H6)propan-2-yl]oxy}methyl)phosphonate

ChemBase ID: 167282
Molecular Formular: C13H22N5O4P
Molecular Mass: 343.318641
Monoisotopic Mass: 343.14094084
SMILES and InChIs

SMILES:
n1cnc2c(c1N)ncn2CC(OCP(=O)(OCC)OCC)C
Canonical SMILES:
CCOP(=O)(COC(Cn1cnc2c1ncnc2N)C)OCC
InChI:
InChI=1S/C13H22N5O4P/c1-4-21-23(19,22-5-2)9-20-10(3)6-18-8-17-11-12(14)15-7-16-13(11)18/h7-8,10H,4-6,9H2,1-3H3,(H2,14,15,16)
InChIKey:
GCOFRXOOFANVPB-UHFFFAOYSA-N

Cite this record

CBID:167282 http://www.chembase.cn/molecule-167282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl ({[1-(6-amino-9H-purin-9-yl)(2H6)propan-2-yl]oxy}methyl)phosphonate
IUPAC Traditional name
diethyl {[1-(6-aminopurin-9-yl)(2H6)propan-2-yl]oxy}methylphosphonate
Synonyms
P-[[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic Acid Diethyl Ester-D6
[[(1R)-2-(6-Amino-9H-purin-9-yl)-1-methylethoxy]methyl]phosphonic Acid Diethyl Ester-D6
9-[2-(Diethylphosphonomethoxy)propyl-d6] Adenine
CAS Number
1020719-38-3
PubChem SID
162261415
PubChem CID
45039007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D444752 external link Add to cart
PubChem 45039007 external link
Data Source Data ID Price
TRC
D444752 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.587572  H Acceptors
H Donor LogD (pH = 5.5) 0.5196257 
LogD (pH = 7.4) 0.66845554  Log P 0.67073244 
Molar Refractivity 85.9968 cm3 Polarizability 33.540733 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
150-152°C 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 - D444752 external link
A deuterated acyclic phosphonate nucleotide.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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