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14227-87-3 molecular structure
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[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}amino)oxan-2-yl]methyl acetate

ChemBase ID: 178204
Molecular Formular: C18H28N2O12S2
Molecular Mass: 528.55112
Monoisotopic Mass: 528.10836635
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)NC(=O)NCCSS(=O)(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](NC(=O)NCCSS(=O)(=O)C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C18H28N2O12S2/c1-9(21)28-8-13-14(29-10(2)22)15(30-11(3)23)16(31-12(4)24)17(32-13)20-18(25)19-6-7-33-34(5,26)27/h13-17H,6-8H2,1-5H3,(H2,19,20,25)/t13-,14+,15+,16-,17-/m1/s1
InChIKey:
GIRQUKGRCHZNEP-DRRXZNNHSA-N

Cite this record

CBID:178204 http://www.chembase.cn/molecule-178204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}amino)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}amino)oxan-2-yl]methyl acetate
Synonyms
α-D-Galactopyranosyl Chloride, 2,3,4,6-Tetraacetate
2,3,4,6-Tetra-O-acetyl-α-D-galactopyranosyl Chloride
CAS Number
14227-87-3
PubChem SID
164234114
PubChem CID
71752387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T279565 external link Add to cart
PubChem 71752387 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71752387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.920976  H Acceptors
H Donor LogD (pH = 5.5) -2.0536375 
LogD (pH = 7.4) -2.053649  Log P -2.0536375 
Molar Refractivity 112.8582 cm3 Polarizability 47.07165 Å3
Polar Surface Area 189.7 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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