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5135-30-8 molecular structure
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[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzene-1-sulfonate

ChemBase ID: 178755
Molecular Formular: C17H19N5O6S
Molecular Mass: 421.42766
Monoisotopic Mass: 421.10560435
SMILES and InChIs

SMILES:
[C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(ncn2)N)COS(=O)(=O)c1ccc(cc1)C)O)O
Canonical SMILES:
OC1[C@@H](COS(=O)(=O)c2ccc(cc2)C)O[C@H]([C@H]1O)n1cnc2c1ncnc2N
InChI:
InChI=1S/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)27-6-11-13(23)14(24)17(28-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)/t11-,13?,14+,17-/m1/s1
InChIKey:
CAXLRAROZXYOHH-OVHGWZCWSA-N

Cite this record

CBID:178755 http://www.chembase.cn/molecule-178755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
Synonyms
Adenosine 5'-(4-Methylbenzenesulfonate)
5'-O-Toluenesulfonyladenosine
5'-Tosyladenosine
5'-Tosyl Adenosine
CAS Number
5135-30-8
PubChem SID
164234665
PubChem CID
59996244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T550100 external link Add to cart
PubChem 59996244 external link
Data Source Data ID Price
TRC
T550100 external link Add to cart Please log in.
Data Source Data ID
PubChem 59996244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.456077  H Acceptors
H Donor LogD (pH = 5.5) 0.35799438 
LogD (pH = 7.4) 0.4714819  Log P 0.47314784 
Molar Refractivity 101.1383 cm3 Polarizability 40.096695 Å3
Polar Surface Area 162.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
182-188°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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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