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75669-79-3 molecular structure
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N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

ChemBase ID: 173210
Molecular Formular: C15H27NO11
Molecular Mass: 397.37498
Monoisotopic Mass: 397.15841069
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OC)NC(=O)C)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@H](OC)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
InChI:
InChI=1S/C15H27NO11/c1-5(19)16-8-13(10(21)7(4-18)25-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)26-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1
InChIKey:
JPIHIQIYWZWIPU-ATCGGQGBSA-N

Cite this record

CBID:173210 http://www.chembase.cn/molecule-173210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
IUPAC Traditional name
N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
Synonyms
Gal1-b-3GalNAc1-α-OMe
Methyl 2-Acetamido-2-Deoxy-3-O-(b-D-Galactopyranosyl)-α-D-Galactopyranoside
CAS Number
75669-79-3
PubChem SID
164229120
PubChem CID
5288342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M275180 external link Add to cart
PubChem 5288342 external link
Data Source Data ID Price
TRC
M275180 external link Add to cart Please log in.
Data Source Data ID
PubChem 5288342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.894612  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.348284 
LogD (pH = 7.4) -4.3482966  Log P -4.348284 
Molar Refractivity 84.1892 cm3 Polarizability 35.078526 Å3
Polar Surface Area 187.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>246°C dec. expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M275180 external link
A substrate for 2,3-O-Sialyltransferase. A synthetic derivative of T antigen, a tumor associated disaccharide.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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