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2771-48-4 molecular structure
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-methoxyoxan-2-yl]methyl acetate

ChemBase ID: 173212
Molecular Formular: C15H23NO9
Molecular Mass: 361.34442
Monoisotopic Mass: 361.13728132
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC)NC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CO[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C15H23NO9/c1-7(17)16-12-14(24-10(4)20)13(23-9(3)19)11(6-22-8(2)18)25-15(12)21-5/h11-15H,6H2,1-5H3,(H,16,17)/t11-,12-,13-,14-,15-/m1/s1
InChIKey:
BKJUFVXNIJMMKO-KJWHEZOQSA-N

Cite this record

CBID:173212 http://www.chembase.cn/molecule-173212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-methoxyoxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-methoxyoxan-2-yl]methyl acetate
Synonyms
GlcNAc1-β-OMe
Methyl N-Acetyl-β-D-glucosaminide
β-Methyl N-Acetylglucosaminide
Methyl 2-Acetamido-2-deoxy-β-D-glucopyranoside
GlcNAc1-β-OMe Triacetate
Methyl N-Acetyl-β-D-glucosaminide Triacetate
β-Methyl N-Acetylglucosaminide Triacetate
Methyl 2-Acetamido-2-deoxy-β-D-glucopyranoside Triacetate
CAS Number
2771-48-4
3946-01-8
PubChem SID
164229122
PubChem CID
10784799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10784799 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.237012  H Acceptors
H Donor LogD (pH = 5.5) -1.254072 
LogD (pH = 7.4) -1.2540773  Log P -1.2540717 
Molar Refractivity 79.2304 cm3 Polarizability 32.838516 Å3
Polar Surface Area 126.46 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
>192°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

TRC TRC
Toronto Research Chemicals - M275235 external link
Protected Glucosamine derivative.

REFERENCES

REFERENCES

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  • • Tsuda, Y., et al.: Chem., Pharm. Bull., 37, 2673 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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