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14086-88-5 molecular structure
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N-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide

ChemBase ID: 158905
Molecular Formular: C8H15NO6
Molecular Mass: 221.2078
Monoisotopic Mass: 221.08993721
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](C(O[C@H]1CO)O)O)NC(=O)C)O
Canonical SMILES:
OC[C@@H]1OC(O)[C@H]([C@H]([C@@H]1O)NC(=O)C)O
InChI:
InChI=1S/C8H15NO6/c1-3(11)9-5-6(12)4(2-10)15-8(14)7(5)13/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
InChIKey:
VXUMVOQGKNZDNY-ZTVVOAFPSA-N

Cite this record

CBID:158905 http://www.chembase.cn/molecule-158905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
IUPAC Traditional name
N-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
Synonyms
N-Acetyl-kanosamine
3-Acetamido-3-deoxy-D-glucopyranose
3-Acetamido-3-deoxy-D-glucose
CAS Number
14086-88-5
PubChem SID
162253040
PubChem CID
9920864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A158000 external link Add to cart
PubChem 9920864 external link
Data Source Data ID Price
TRC
A158000 external link Add to cart Please log in.
Data Source Data ID
PubChem 9920864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.349203  H Acceptors
H Donor LogD (pH = 5.5) -3.2205756 
LogD (pH = 7.4) -3.220623  Log P -3.2205744 
Molar Refractivity 47.0247 cm3 Polarizability 19.398714 Å3
Polar Surface Area 119.25 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
204-205°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
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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