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6205-69-2 molecular structure
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate

ChemBase ID: 160973
Molecular Formular: C14H20N4O8
Molecular Mass: 372.3306
Monoisotopic Mass: 372.12811362
SMILES and InChIs

SMILES:
O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)N=[N+]=[N-]
Canonical SMILES:
[N-]=[N+]=N[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/C14H20N4O8/c1-6(19)16-11-13(25-9(4)22)12(24-8(3)21)10(5-23-7(2)20)26-14(11)17-18-15/h10-14H,5H2,1-4H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1
InChIKey:
RMCFMPMNMQZHSF-DHGKCCLASA-N

Cite this record

CBID:160973 http://www.chembase.cn/molecule-160973.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)-6-azido-5-acetamidooxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-azido-5-acetamidooxan-2-yl]methyl acetate
Synonyms
2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranosyl Azide
Azido 2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranoside
CAS Number
6205-69-2
PubChem SID
162255108
PubChem CID
2725015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A817500 external link Add to cart
PubChem 2725015 external link
Data Source Data ID Price
TRC
A817500 external link Add to cart Please log in.
Data Source Data ID
PubChem 2725015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.251501  H Acceptors
H Donor LogD (pH = 5.5) -1.1908997 
LogD (pH = 7.4) -1.1909049  Log P -1.0768538 
Molar Refractivity 80.7717 cm3 Polarizability 32.65959 Å3
Polar Surface Area 146.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
128-130°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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