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68636-51-1 molecular structure
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(2S,4S,5S)-2-{[(3S,4R,6S)-6-[(4-aminophenyl)sulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 160425
Molecular Formular: C18H27NO10S
Molecular Mass: 449.47268
Monoisotopic Mass: 449.13556707
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)Sc1ccc(cc1)N)O)O)O)O)O
Canonical SMILES:
OCC1O[C@@H](Sc2ccc(cc2)N)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
InChI:
InChI=1S/C18H27NO10S/c19-7-1-3-8(4-2-7)30-18-15(26)13(24)16(10(6-21)28-18)29-17-14(25)12(23)11(22)9(5-20)27-17/h1-4,9-18,20-26H,5-6,19H2/t9?,10?,11-,12+,13-,14?,15?,16-,17+,18+/m1/s1
InChIKey:
RIQWCPMDWZXHSW-HALRCSOBSA-N

Cite this record

CBID:160425 http://www.chembase.cn/molecule-160425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,5S)-2-{[(3S,4R,6S)-6-[(4-aminophenyl)sulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,4S,5S)-2-{[(3S,4R,6S)-6-[(4-aminophenyl)sulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
4-Aminophenyl 4-O-β-D-Glucopyranosyl-1-thio-β-D-glucopyranoside
APTC
4-Aminophenyl 1-Thio-β-D-cellobioside
CAS Number
68636-51-1
PubChem SID
162254560
PubChem CID
46780344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A626960 external link Add to cart
PubChem 46780344 external link
Data Source Data ID Price
TRC
A626960 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.059008  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.8168883 
LogD (pH = 7.4) -2.800522  Log P -2.8002996 
Molar Refractivity 103.8337 cm3 Polarizability 41.86322 Å3
Polar Surface Area 195.32 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Water expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>210°C dec. expand Show data source
Storage Condition
-20°C Freezer 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 - A626960 external link
Shown to be a functional affinity ligand for the separation of exo-(cellobiohydrolasees) and endo-(endoglucanases) acting cellulases.

REFERENCES

REFERENCES

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  • • Piyachomkwan, K., et al.: Carbohydrate Research, 303, 255 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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