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(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
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ChemBase ID:
177883
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Molecular Formular:
C22H37N3O16
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Molecular Mass:
599.53968
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Monoisotopic Mass:
599.21738212
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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
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Cite this record
CBID:177883 http://www.chembase.cn/molecule-177883.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(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
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IUPAC Traditional name
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NeuAc(α->6)GalNAc(α1->O)Ser
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Synonyms
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Serinyl 2-Acetamido-2-deoxy-6-O-(α-2-N-Acetylnuraminyl)-α-D-galactopyranosyl
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6-O-α-Sialyl-2-acetamido-2-deoxy-α-D-galactopyranosyl-1-O-L-serine
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O-[2-(acetylamino)-6-O-(N-acetyl-α-neuraminosyl)-2-deoxy-α-D-galactopyranosyl]-L-serine
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STn Epitope
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.6941948
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H Acceptors
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17
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H Donor
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11
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LogD (pH = 5.5)
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-10.808006
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LogD (pH = 7.4)
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-11.838241
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Log P
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-8.516212
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Molar Refractivity
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125.8269 cm3
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Polarizability
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52.04014 Å3
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Polar Surface Area
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317.12 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
S687000
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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
PubMed
Google 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)
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PATENTS
PATENTS
PubChem Patent
Google Patent