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157707-92-1 molecular structure
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5-acetamido-4-hydroxy-2-(2-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

ChemBase ID: 131054
Molecular Formular: C17H22N2O11
Molecular Mass: 430.36338
Monoisotopic Mass: 430.12235953
SMILES and InChIs

SMILES:
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)Oc1ccccc1[N+](=O)[O-])O
Canonical SMILES:
OCC(C(C1OC(CC(C1NC(=O)C)O)(Oc1ccccc1[N+](=O)[O-])C(=O)O)O)O
InChI:
InChI=1S/C17H22N2O11/c1-8(21)18-13-10(22)6-17(16(25)26,30-15(13)14(24)11(23)7-20)29-12-5-3-2-4-9(12)19(27)28/h2-5,10-11,13-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)
InChIKey:
HWBGFIGDTJBVQD-UHFFFAOYSA-N

Cite this record

CBID:131054 http://www.chembase.cn/molecule-131054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetamido-4-hydroxy-2-(2-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
IUPAC Traditional name
5-acetamido-4-hydroxy-2-(2-nitrophenoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Synonyms
2-O-(o-Nitrophenyl)-α-D-N-acetylneuraminic acid
CAS Number
157707-92-1
MDL Number
MFCD00214337
PubChem SID
24897474
162225332
PubChem CID
4092425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4092425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5305371  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.154453 
LogD (pH = 7.4) -4.79989  Log P -1.2898017 
Molar Refractivity 95.366 cm3 Polarizability 37.753895 Å3
Polar Surface Area 211.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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