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39824-26-5 molecular structure
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[(4R,6R,6aS)-6-(6-chloro-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

ChemBase ID: 164620
Molecular Formular: C13H15ClN4O4
Molecular Mass: 326.7356
Monoisotopic Mass: 326.07818266
SMILES and InChIs

SMILES:
[C@H]12C([C@H](O[C@H]1n1c3c(nc1)c(ncn3)Cl)CO)OC(O2)(C)C
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cnc2c1ncnc2Cl
InChI:
InChI=1S/C13H15ClN4O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3/t6-,8?,9+,12-/m1/s1
InChIKey:
VDYNZOUPLVQLRV-WURNFRPNSA-N

Cite this record

CBID:164620 http://www.chembase.cn/molecule-164620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4R,6R,6aS)-6-(6-chloro-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
IUPAC Traditional name
[(4R,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol
Synonyms
6-Chloro-9-β-D-(2,3-isopropylidene)ribofuranosylpurine
6-Chloropurine-9-(2,3-isopropylidene-β-D-ribofuranoside)
CAS Number
39824-26-5
PubChem SID
162258755
PubChem CID
46783475

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C379885 external link Add to cart
PubChem 46783475 external link
Data Source Data ID Price
TRC
C379885 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.583798  H Acceptors
H Donor LogD (pH = 5.5) 0.67000574 
LogD (pH = 7.4) 0.67014915  Log P 0.670151 
Molar Refractivity 76.2548 cm3 Polarizability 30.310066 Å3
Polar Surface Area 91.52 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
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
156-159°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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