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137157-50-7 molecular structure
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benzyl N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

ChemBase ID: 163648
Molecular Formular: C14H19NO7
Molecular Mass: 313.30316
Monoisotopic Mass: 313.11615195
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C(C(OC1CO)O)NC(=O)OCc1ccccc1)O)O
Canonical SMILES:
OCC1OC(O)C([C@H]([C@@H]1O)O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C14H19NO7/c16-6-9-11(17)12(18)10(13(19)22-9)15-14(20)21-7-8-4-2-1-3-5-8/h1-5,9-13,16-19H,6-7H2,(H,15,20)/t9?,10?,11-,12-,13?/m1/s1
InChIKey:
FRTOTMQAWIIMKK-JBSNKVJHSA-N

Cite this record

CBID:163648 http://www.chembase.cn/molecule-163648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
IUPAC Traditional name
benzyl N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
Synonyms
2-Deoxy-2-[[(phenylmethoxy)carbonyl]amino]-D-mannose
N-Carbobenzyloxy Mannosamine
2-Deoxy-2-[[(phenylmethoxy)carbonyl]amino]-D-glucose
N-Carbobenzyloxy-D-glucosamine
NSC 170196
NCBZG
2-N-Carbobenzyloxy-2-deoxy-D-glucosamine
CAS Number
137157-50-7
16684-31-4
PubChem SID
162257783
PubChem CID
46780169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46780169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.684579  H Acceptors
H Donor LogD (pH = 5.5) -0.87681043 
LogD (pH = 7.4) -0.8768326  Log P -0.87681013 
Molar Refractivity 73.2609 cm3 Polarizability 29.572517 Å3
Polar Surface Area 128.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
209-211°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C176500 external link
A synthetic sugar analog with antiviral activity.

REFERENCES

REFERENCES

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  • • Halperen, S., et al.: J. Gen. Virology, 33, 389 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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