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188854-96-8 molecular structure
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(2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

ChemBase ID: 160651
Molecular Formular: C9H14O8
Molecular Mass: 250.20266
Monoisotopic Mass: 250.06886741
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](C=C(O1)C(=O)O)O)O)[C@@H]([C@@H](CO)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]1OC(=C[C@H]([C@H]1O)O)C(=O)O)O)O
InChI:
InChI=1S/C9H14O8/c10-2-4(12)7(14)8-6(13)3(11)1-5(17-8)9(15)16/h1,3-4,6-8,10-14H,2H2,(H,15,16)/t3-,4+,6+,7+,8+/m0/s1
InChIKey:
IZHMZNLAOQHCDZ-LRGKAINGSA-N

Cite this record

CBID:160651 http://www.chembase.cn/molecule-160651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S)-3,4-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
IUPAC Traditional name
(4S,5R,6R)-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid
Synonyms
2,6-Anhydro-3-deoxy-D-glycero-D-galacto-non-2-enoic Acid
Kdn2en, 2,3-Dehydro-2-deoxy-Kdn
CAS Number
188854-96-8
PubChem SID
162254786
PubChem CID
11021292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637750 external link Add to cart
PubChem 11021292 external link
Data Source Data ID Price
TRC
A637750 external link Add to cart Please log in.
Data Source Data ID
PubChem 11021292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4031184  H Acceptors
H Donor LogD (pH = 5.5) -5.52237 
LogD (pH = 7.4) -6.81186  Log P -3.400117 
Molar Refractivity 53.0094 cm3 Polarizability 21.040075 Å3
Polar Surface Area 147.68 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Amorphous Powder expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A637750 external link
A potential inhibitor of virus sialidase.

REFERENCES

REFERENCES

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  • • Sun, X-L, et al.: Carbohydrate Research, 323, 1 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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