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4515-24-6 molecular structure
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-amino-5-acetamidooxan-2-yl]methyl acetate

ChemBase ID: 158920
Molecular Formular: C14H22N2O8
Molecular Mass: 346.33308
Monoisotopic Mass: 346.13761567
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)N)NC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](COC(=O)C)O[C@H]([C@H]([C@H]1OC(=O)C)NC(=O)C)N
InChI:
InChI=1S/C14H22N2O8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5,15H2,1-4H3,(H,16,17)/t10-,11-,12-,13-,14-/m1/s1
InChIKey:
DKGKXBJJPLBTOQ-DHGKCCLASA-N

Cite this record

CBID:158920 http://www.chembase.cn/molecule-158920.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-amino-5-acetamidooxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-amino-5-acetamidooxan-2-yl]methyl acetate
Synonyms
2-(Acetylamino)-2-deoxy-β-D-glucopyranosylamine 3,4,6-Triacetate
2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranosylamine
CAS Number
4515-24-6
PubChem SID
162253055
PubChem CID
10893359

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A158385 external link Add to cart
PubChem 10893359 external link
Data Source Data ID Price
TRC
A158385 external link Add to cart Please log in.
Data Source Data ID
PubChem 10893359 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.539964  H Acceptors
H Donor LogD (pH = 5.5) -4.283009 
LogD (pH = 7.4) -2.5927944  Log P -2.00408 
Molar Refractivity 76.1367 cm3 Polarizability 31.787416 Å3
Polar Surface Area 143.25 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
Apperance
Pale Yellow Solid expand Show data source
Melting Point
247-249°C (dec.) 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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  • • Harrison, A., et al.: Bioorg. Med. Chem., 2, 1339 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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