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23312-76-7 molecular structure
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[(4R,6R,6aS)-6-(6-amino-9H-purin-9-yl)-2-phenyl-tetrahydro-2H-furo[3,4-d][1,3,2]dioxaborol-4-yl]methyl 4-methylbenzene-1-sulfonate

ChemBase ID: 178756
Molecular Formular: C23H22BN5O6S
Molecular Mass: 507.32668
Monoisotopic Mass: 507.13838485
SMILES and InChIs

SMILES:
[C@H]12C([C@H](O[C@H]1n1c3c(nc1)c(ncn3)N)COS(=O)(=O)c1ccc(cc1)C)OB(O2)c1ccccc1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)OC[C@H]1O[C@H]([C@@H]2C1OB(O2)c1ccccc1)n1cnc2c1ncnc2N
InChI:
InChI=1S/C23H22BN5O6S/c1-14-7-9-16(10-8-14)36(30,31)32-11-17-19-20(35-24(34-19)15-5-3-2-4-6-15)23(33-17)29-13-28-18-21(25)26-12-27-22(18)29/h2-10,12-13,17,19-20,23H,11H2,1H3,(H2,25,26,27)/t17-,19?,20+,23-/m1/s1
InChIKey:
IWMSPUDWXWZADL-NWYAXVINSA-N

Cite this record

CBID:178756 http://www.chembase.cn/molecule-178756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4R,6R,6aS)-6-(6-amino-9H-purin-9-yl)-2-phenyl-tetrahydro-2H-furo[3,4-d][1,3,2]dioxaborol-4-yl]methyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
[(4R,6R,6aS)-6-(6-aminopurin-9-yl)-2-phenyl-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl 4-methylbenzenesulfonate
Synonyms
Adenosine Cyclic 2',3'-(phenylboronate) 5'-(4-Methylbenzenesulfonate)
2',3'-O-(Phenylboronate)-5'-O-tosyladenosine
5'-Tosyladenosine-2',3'-O-phenylboronate
CAS Number
23312-76-7
PubChem SID
164234666
PubChem CID
71752634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T550140 external link Add to cart
PubChem 71752634 external link
Data Source Data ID Price
TRC
T550140 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.535643  H Acceptors
H Donor LogD (pH = 5.5) 4.401365 
LogD (pH = 7.4) 4.515628  Log P 4.5173 
Molar Refractivity 124.1838 cm3 Polarizability 50.968285 Å3
Polar Surface Area 140.68 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Pyridine expand Show data source
Apperance
White Semi-Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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