Home > Compound List > Compound details
20581-45-7 molecular structure
click picture or here to close

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol

ChemBase ID: 171987
Molecular Formular: C13H15NO6S
Molecular Mass: 313.3263
Monoisotopic Mass: 313.06200821
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)Oc1ccc(cc1)N=C=S)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@H](Oc2ccc(cc2)N=C=S)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2/t9-,10-,11+,12-,13+/m1/s1
InChIKey:
RWANFUZQWINQBY-LBELIVKGSA-N

Cite this record

CBID:171987 http://www.chembase.cn/molecule-171987.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
Synonyms
α-D-Glucopyranosylphenyl p-Isothiocyanate
4-Isothiocyanatophenyl α-D-Glucopyranoside
CAS Number
20581-45-7
PubChem SID
164227897
PubChem CID
29982549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I905100 external link Add to cart
PubChem 29982549 external link
Data Source Data ID Price
TRC
I905100 external link Add to cart Please log in.
Data Source Data ID
PubChem 29982549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200142  H Acceptors
H Donor LogD (pH = 5.5) 0.42343524 
LogD (pH = 7.4) 0.4234307  Log P 0.42343763 
Molar Refractivity 77.2462 cm3 Polarizability 30.287663 Å3
Polar Surface Area 111.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
184-186°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
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I905100 external link
A useful substrate for the preparation of neoglycoproteins.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Monsigny, M., et al.: Biol. Cell, 51, 187 (1984)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle