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6082-22-0 molecular structure
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N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

ChemBase ID: 173223
Molecular Formular: C9H17NO6
Molecular Mass: 235.23438
Monoisotopic Mass: 235.10558727
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OC)NC(=O)C)O)O
Canonical SMILES:
CO[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O)O
InChI:
InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1
InChIKey:
ZEVOCXOZYFLVKN-ZEBDFXRSSA-N

Cite this record

CBID:173223 http://www.chembase.cn/molecule-173223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
IUPAC Traditional name
α-D-GalNAc-OMe
Synonyms
Methyl 2-(Acetylamino)-2-deoxy-α-D-galactopyranoside
Methyl N-acetyl-2-deoxy-α-D-galactosamine
CAS Number
6082-22-0
PubChem SID
164229133
PubChem CID
448882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M275310 external link Add to cart
PubChem 448882 external link
Data Source Data ID Price
TRC
M275310 external link Add to cart Please log in.
Data Source Data ID
PubChem 448882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.267522  H Acceptors
H Donor LogD (pH = 5.5) -2.5774481 
LogD (pH = 7.4) -2.5774534  Log P -2.577448 
Molar Refractivity 51.7759 cm3 Polarizability 21.269253 Å3
Polar Surface Area 108.25 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
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
217-219°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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