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1020719-54-3 molecular structure
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1-(6-amino-9H-purin-9-yl)(2H6)propan-2-ol

ChemBase ID: 171215
Molecular Formular: C8H11N5O
Molecular Mass: 193.20584
Monoisotopic Mass: 193.09636
SMILES and InChIs

SMILES:
n1cnc2c(c1N)ncn2CC(O)C
Canonical SMILES:
CC(Cn1cnc2c1ncnc2N)O
InChI:
InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)
InChIKey:
MJZYTEBKXLVLMY-UHFFFAOYSA-N

Cite this record

CBID:171215 http://www.chembase.cn/molecule-171215.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-ol
IUPAC Traditional name
1-(6-aminopurin-9-yl)(2H6)propan-2-ol
Synonyms
rac-Desphosphoryl Tenofovir-d6
DL-9-(2-Hydroxypropyl)adenine-d6
6-Amino-α-(methyl-d3)-9H-purine-9-ethan-α,β,β-d3-ol
9-[2-(Hydroxypropyl-d6] Adenine
CAS Number
1020719-54-3
PubChem SID
164227125
PubChem CID
45039507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H952562 external link Add to cart
PubChem 45039507 external link
Data Source Data ID Price
TRC
H952562 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.16671  H Acceptors
H Donor LogD (pH = 5.5) -0.7315575 
LogD (pH = 7.4) -0.58313537  Log P -0.58086365 
Molar Refractivity 52.2071 cm3 Polarizability 19.510965 Å3
Polar Surface Area 89.85 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
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White to Tan Solid expand Show data source
Melting Point
189-191°C expand Show data source
Storage Condition
-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 - H952562 external link
A deuterated acyclic nucleotide.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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