Home > Compound List > Compound details
114661-01-7 molecular structure
click picture or here to close

(2R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-6-[(2S)-2-amino-2-carboxyethoxy]-5-acetamido-3,4-dihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChemBase ID: 177883
Molecular Formular: C22H37N3O16
Molecular Mass: 599.53968
Monoisotopic Mass: 599.21738212
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO[C@@]1(C[C@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)OC[C@H](N)C(=O)O)NC(=O)C)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]1O[C@](OC[C@@H]2O[C@H](OC[C@@H](C(=O)O)N)[C@H]([C@H]([C@H]2O)O)NC(=O)C)(C[C@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI:
InChI=1S/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,20-,22+/m0/s1
InChIKey:
RMINQIRDFIBNLE-NNRWGFCXSA-N

Cite this record

CBID:177883 http://www.chembase.cn/molecule-177883.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-6-[(2S)-2-amino-2-carboxyethoxy]-5-acetamido-3,4-dihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
IUPAC Traditional name
NeuAc(α->6)GalNAc(α1->O)Ser
Synonyms
Serinyl 2-Acetamido-2-deoxy-6-O-(α-2-N-Acetylnuraminyl)-α-D-galactopyranosyl
6-O-α-Sialyl-2-acetamido-2-deoxy-α-D-galactopyranosyl-1-O-L-serine
O-[2-(acetylamino)-6-O-(N-acetyl-α-neuraminosyl)-2-deoxy-α-D-galactopyranosyl]-L-serine
STn Epitope
CAS Number
114661-01-7
PubChem SID
164233793
PubChem CID
195103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S687000 external link Add to cart
PubChem 195103 external link
Data Source Data ID Price
TRC
S687000 external link Add to cart Please log in.
Data Source Data ID
PubChem 195103 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6941948  H Acceptors 17 
H Donor 11  LogD (pH = 5.5) -10.808006 
LogD (pH = 7.4) -11.838241  Log P -8.516212 
Molar Refractivity 125.8269 cm3 Polarizability 52.04014 Å3
Polar Surface Area 317.12 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Warm Methanol expand Show data source
Water expand Show data source
Apperance
White Amorphous Solid expand Show data source
Melting Point
188°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture Sensitive 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 - S687000 external link
Sialosyl-Tn epitope is a cancer associated carbohydrate antigen which may be effective as cancer specific targets for immunotherapy as well as in the development of diagnostic monoclonal antibodies. These antigens appear as clusters of glycopeptide repea

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kim, J.M., and Roy, R.: Tetrahedron Lett., 38, 3487 (1997)
  • • Qiu, D., and Koganty, R.: Tetrahedron Lett., 38, 961 (1997)
  • • Toyokuni, T., and Singhal, A.K.: Chem. Soc. Rev., 231, (1995)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle