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13089-19-5 molecular structure
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate

ChemBase ID: 176402
Molecular Formular: C20H25NO9
Molecular Mass: 423.4138
Monoisotopic Mass: 423.15293139
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)Oc1ccccc1)NC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@H](Oc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C20H25NO9/c1-11(22)21-17-19(28-14(4)25)18(27-13(3)24)16(10-26-12(2)23)30-20(17)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3,(H,21,22)/t16-,17-,18-,19-,20+/m1/s1
InChIKey:
RTIVQWVVADQPHA-WAPOTWQKSA-N

Cite this record

CBID:176402 http://www.chembase.cn/molecule-176402.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)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-phenoxyoxan-2-yl]methyl acetate
Synonyms
Phenyl 2-Acetamido-2-deoxy-α-D-glucopyranoside Triacetate
Phenyl 2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-α-D-glucopyranoside
CAS Number
13089-19-5
PubChem SID
164232312
PubChem CID
71751543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P306250 external link Add to cart
PubChem 71751543 external link
Data Source Data ID Price
TRC
P306250 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.219114  H Acceptors
H Donor LogD (pH = 5.5) 0.43695313 
LogD (pH = 7.4) 0.4369476  Log P 0.43695343 
Molar Refractivity 98.7391 cm3 Polarizability 40.44914 Å3
Polar Surface Area 126.46 Å2 Rotatable Bonds 10 
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
Cream Coloured Solid expand Show data source
Melting Point
117-119°C 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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INTERNET

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