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132063-04-8 molecular structure
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[(2R,3S,4R,5R,6Z)-3,4-bis(acetyloxy)-5-acetamido-6-{[(phenylcarbamoyl)oxy]imino}oxan-2-yl]methyl acetate

ChemBase ID: 158941
Molecular Formular: C21H25N3O10
Molecular Mass: 479.4373
Monoisotopic Mass: 479.15399402
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](/C(=N/OC(=O)Nc2ccccc2)/O[C@H]1COC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O/C(=N\OC(=O)Nc2ccccc2)/[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C21H25N3O10/c1-11(25)22-17-19(32-14(4)28)18(31-13(3)27)16(10-30-12(2)26)33-20(17)24-34-21(29)23-15-8-6-5-7-9-15/h5-9,16-19H,10H2,1-4H3,(H,22,25)(H,23,29)/b24-20-/t16-,17-,18-,19-/m1/s1
InChIKey:
WIPJJKKTCDJFST-CQPCARDBSA-N

Cite this record

CBID:158941 http://www.chembase.cn/molecule-158941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6Z)-3,4-bis(acetyloxy)-5-acetamido-6-{[(phenylcarbamoyl)oxy]imino}oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6Z)-3,4-bis(acetyloxy)-5-acetamido-6-{[(phenylcarbamoyl)oxy]imino}oxan-2-yl]methyl acetate
Synonyms
2-(Acetylamino)-2-deoxy-N-[[(phenylamino)carbonyl]oxy]-D-gluconimidic Acid δ-Lactone 3,4,6-Triacetate
O-(2-Acetamido-3,4,6-tri-O-acetyl-D-glucopyranosylidene)amino N-phenyl Carbamate (E/Z Mixture)
CAS Number
132063-04-8
PubChem SID
162253076
PubChem CID
56845650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A161195 external link Add to cart
PubChem 56845650 external link
Data Source Data ID Price
TRC
A161195 external link Add to cart Please log in.
Data Source Data ID
PubChem 56845650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.710882  H Acceptors
H Donor LogD (pH = 5.5) 0.3170725 
LogD (pH = 7.4) 0.3170538  Log P 0.3170729 
Molar Refractivity 111.7085 cm3 Polarizability 44.34388 Å3
Polar Surface Area 167.92 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Foam expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A161195 external link
Intermediate in the preparation of 2-Acetamido-2-deoxy-D-gluconohydroximolactone (PUGNAc).

REFERENCES

REFERENCES

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  • • Stubbs, K., et al.: Org. Biomol. Chem., 4, 839 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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