Home > Compound List > Compound details
116450-06-7 molecular structure
click picture or here to close

methyl (4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-(methylsulfanyl)-6-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate

ChemBase ID: 131867
Molecular Formular: C21H31NO12S
Molecular Mass: 521.53534
Monoisotopic Mass: 521.15669644
SMILES and InChIs

SMILES:
CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)SC)OC(=O)C
Canonical SMILES:
COC(=O)C1(SC)C[C@H](OC(=O)C)[C@H]([C@@H](O1)[C@@H]([C@H](OC(=O)C)COC(=O)C)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C21H31NO12S/c1-10(23)22-17-15(31-12(3)25)8-21(35-7,20(28)29-6)34-19(17)18(33-14(5)27)16(32-13(4)26)9-30-11(2)24/h15-19H,8-9H2,1-7H3,(H,22,23)/t15-,16+,17+,18+,19+,21?/m0/s1
InChIKey:
VUDPJAWMOISBAC-KUHALTKMSA-N

Cite this record

CBID:131867 http://www.chembase.cn/molecule-131867.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-(methylsulfanyl)-6-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate
IUPAC Traditional name
methyl (4S,5R,6R)-4-(acetyloxy)-5-acetamido-2-(methylsulfanyl)-6-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate
Synonyms
Methyl 4,7,8,9-tetra-O-acetyl-2-thio-N-acetyl-α-D-neuraminic acid methyl ester
CAS Number
116450-06-7
MDL Number
MFCD00792863
PubChem SID
162226144
PubChem CID
11731041

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M8797 external link Add to cart Please log in.
Data Source Data ID
PubChem 11731041 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.878475  H Acceptors
H Donor LogD (pH = 5.5) -0.22271973 
LogD (pH = 7.4) -0.22272043  Log P -0.22271915 
Molar Refractivity 115.9345 cm3 Polarizability 47.87898 Å3
Polar Surface Area 169.83 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-23/24/25-36/37/38 expand Show data source
Safety Statements
53-23-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M8797 external link
Application
N-Acetylneuraminic acid derivative (glycosyl donor) suitable for chemical sialylation of carbohydrates.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle