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67262-86-6 molecular structure
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(2S)-2-amino-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid

ChemBase ID: 154526
Molecular Formular: C11H20N2O8
Molecular Mass: 308.2851
Monoisotopic Mass: 308.12196561
SMILES and InChIs

SMILES:
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@H](OC[C@@H](C(=O)O)N)[C@@H]([C@H]([C@H]1O)O)NC(=O)C
InChI:
InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1
InChIKey:
REDMNGDGDYFZRE-WKWISIMFSA-N

Cite this record

CBID:154526 http://www.chembase.cn/molecule-154526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid
IUPAC Traditional name
GalNAcα1-Ser
Synonyms
GalNac-α-1-O-serine
O-[2-(Acetylamino)-2-deoxy-α-D-galactopyranosyl]-L-serine
Tn Antigen
Serinyl 2-Acetamido-2-deoxy-α-galactopyranoside
N-Acetyl-α-D-galactosaminyl-1-O-serine
Tn Epitope
CAS Number
67262-86-6
MDL Number
MFCD01863462
PubChem SID
162248665
PubChem CID
447272

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 447272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8044195  H Acceptors
H Donor LogD (pH = 5.5) -5.9466543 
LogD (pH = 7.4) -5.961738  Log P -5.946677 
Molar Refractivity 65.5556 cm3 Polarizability 27.125751 Å3
Polar Surface Area 171.57 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White to Yellow Solid expand Show data source
Melting Point
182-188°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
HYGROSCOPIC expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99.0% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H20N2O8 expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T020050 external link
A cancer associated carbohydrate tumor antigen which may be effective as cancer specific targets for immunotherapy as well as in the development of diagnostic monoclonal antibodies. Has been used or considered for use in human vaccines.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Springer, G., et al.: Science, 224, 1198 (1984)
  • • Springer, G., et al.: J. Mol. Med., 75, 594 (1984)
  • • Iida, S., et al.: J. Biol. Chem., 274, 10697 (1984)
  • • Wu, A., et al.: Biochem. J., 371, 311 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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