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61145-33-3 molecular structure
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[(2R,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-[(cyanomethyl)sulfanyl]oxan-2-yl]methyl acetate

ChemBase ID: 91993
Molecular Formular: C16H21NO9S
Molecular Mass: 403.40424
Monoisotopic Mass: 403.09370226
SMILES and InChIs

SMILES:
O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1SCC#N)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Canonical SMILES:
N#CCS[C@H]1O[C@H](COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C16H21NO9S/c1-8(18)22-7-12-13(23-9(2)19)14(24-10(3)20)15(25-11(4)21)16(26-12)27-6-5-17/h12-16H,6-7H2,1-4H3/t12-,13+,14-,15+,16-/m1/s1
InChIKey:
ZNQCXCWNORCJGV-DGADGQDISA-N

Cite this record

CBID:91993 http://www.chembase.cn/molecule-91993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-[(cyanomethyl)sulfanyl]oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-[(cyanomethyl)sulfanyl]oxan-2-yl]methyl acetate
Synonyms
Cyanomethyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CAS Number
61145-33-3
MDL Number
MFCD00057536
PubChem SID
162078691
PubChem CID
71299582

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8195T external link Add to cart Please log in.
Data Source Data ID
PubChem 71299582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.58932155  LogD (pH = 7.4) -0.58932155 
Log P -0.58932155  Molar Refractivity 88.6123 cm3
Polarizability 36.476467 Å3 Polar Surface Area 138.22 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
95-97°C expand Show data source
Storage Warning
Irritant/Store at -20°C expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR8195T external link
The nitrile of the cyanomethyl group can be converted to a methyl imidate group by treatment with sodium methoxide or HCI which is used to attach sugar to protein.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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