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130525-62-1 molecular structure
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(2R,3R,4S)-4-amino-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

ChemBase ID: 179623
Molecular Formular: C11H18N2O7
Molecular Mass: 290.26982
Monoisotopic Mass: 290.11140093
SMILES and InChIs

SMILES:
C1=C(O[C@H]([C@@H]([C@H]1N)NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)O)O
InChI:
InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
InChIKey:
NKENBBIXEGPQLS-UFGQHTETSA-N

Cite this record

CBID:179623 http://www.chembase.cn/molecule-179623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S)-4-amino-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
IUPAC Traditional name
(4S,5R,6R)-4-amino-5-acetamido-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid
Synonyms
5-(Acetylamino)-4-amino-2,6-anhydro-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic Acid
Zanamivir Amine
CAS Number
130525-62-1
PubChem SID
164235533
PubChem CID
445533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Z148005 external link Add to cart
PubChem 445533 external link
Data Source Data ID Price
TRC
Z148005 external link Add to cart Please log in.
Data Source Data ID
PubChem 445533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3003387  H Acceptors
H Donor LogD (pH = 5.5) -6.059817 
LogD (pH = 7.4) -6.09289  Log P -6.0592656 
Molar Refractivity 65.7682 cm3 Polarizability 26.099392 Å3
Polar Surface Area 162.34 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
Refrigerator 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 - Z148005 external link
A synthetic precursor of Zanamivir.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gonzalez-Diaz, H., et al.: Bioorg. Med. Chem. Lett., 15, 1651 (2005)
  • • Bergmann, R., et al.: J. Med. Chem., 50, 2708 (2005)
  • • Lue, W., et al.: Eur. J. Med. Chem., 43, 569 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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