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1147438-51-4 molecular structure
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[(2R,3R,4R,5R,6R)-3,4-bis(acetyloxy)-5-azido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate

ChemBase ID: 178914
Molecular Formular: C18H20N4O10
Molecular Mass: 452.3722
Monoisotopic Mass: 452.11794286
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])N=[N+]=[N-])OC(=O)C)OC(=O)C
Canonical SMILES:
[N-]=[N+]=N[C@@H]1[C@@H](Oc2ccc(cc2)[N+](=O)[O-])O[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C
InChI:
InChI=1S/C18H20N4O10/c1-9(23)28-8-14-16(29-10(2)24)17(30-11(3)25)15(20-21-19)18(32-14)31-13-6-4-12(5-7-13)22(26)27/h4-7,14-18H,8H2,1-3H3/t14-,15-,16+,17-,18+/m1/s1
InChIKey:
QDEIGUDBEORJET-SFFUCWETSA-N

Cite this record

CBID:178914 http://www.chembase.cn/molecule-178914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4R,5R,6R)-3,4-bis(acetyloxy)-5-azido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4R,5R,6R)-3,4-bis(acetyloxy)-5-azido-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
Synonyms
4-Nitrophenyl 2-Azido-2-deoxy-α-D-galactopyranoside 3,4,6-Triacetate
3,4,6-Tri-O-acetyl-p-Nitrophenyl 2-Azido-2-deoxy-α-D-galactopyranoside
CAS Number
1147438-51-4
PubChem SID
164234824
PubChem CID
71752688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T769025 external link Add to cart
PubChem 71752688 external link
Data Source Data ID Price
TRC
T769025 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.56027  H Acceptors
H Donor LogD (pH = 5.5) 1.3712716 
LogD (pH = 7.4) 1.3712686  Log P 1.4853172 
Molar Refractivity 101.255 cm3 Polarizability 39.91428 Å3
Polar Surface Area 172.61 Å2 Rotatable Bonds 11 
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
Methanol expand Show data source
Apperance
White Solid 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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