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82993-43-9 molecular structure
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pentapotassium (3S,4S,5R,6R)-2,3,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-4-yl sulfate

ChemBase ID: 172296
Molecular Formular: C6H7K5O21S5
Molecular Mass: 770.92368
Monoisotopic Mass: 769.62687064
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](C(O[C@H]1COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+]
Canonical SMILES:
[O-]S(=O)(=O)OC1O[C@@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+]
InChI:
InChI=1S/C6H12O21S5.5K/c7-28(8,9)22-1-2-3(24-29(10,11)12)4(25-30(13,14)15)5(26-31(16,17)18)6(23-2)27-32(19,20)21;;;;;/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21);;;;;/q;5*+1/p-5/t2-,3-,4+,5+,6?;;;;;/m1...../s1
InChIKey:
PWKOEMUICVNKKC-ROGCYDKWSA-I

Cite this record

CBID:172296 http://www.chembase.cn/molecule-172296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentapotassium (3S,4S,5R,6R)-2,3,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-4-yl sulfate
IUPAC Traditional name
pentapotassium (3S,4S,5R,6R)-2,3,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-4-yl sulfate
Synonyms
2-Acetamido-2-deoxy-3-O-(α-L-fucopyranosyl)-4-O-[2-O-(α-L-fucopyranosyl)-b-D-galactopyranosyl]-D-glucopyranoside, Fuc1-α-2Gal1-b-4[Fuc1-α-3]GlcNAc
Lewis Y Tetrasaccharide
Mannose Pentasulfate, Potassium Salt, Technical Grade
CAS Number
82993-43-9
359436-63-8
PubChem SID
164228206
PubChem CID
71749784

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71749784 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.319021  H Acceptors 16 
H Donor LogD (pH = 5.5) -14.539599 
LogD (pH = 7.4) -14.539604  Log P -13.419519 
Molar Refractivity 80.2739 cm3 Polarizability 39.803867 Å3
Polar Surface Area 341.38 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
184-186°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
-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 - M185000 external link
Used as a reference standard for the drug Sucralfate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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