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35785-20-7 molecular structure
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(2S,4S,5R)-2-{[(4-aminophenyl)methyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 159847
Molecular Formular: C13H19NO5S
Molecular Mass: 301.35866
Monoisotopic Mass: 301.09839371
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C([C@@H](OC1CO)SCc1ccc(cc1)N)O)O)O
Canonical SMILES:
OCC1O[C@@H](SCc2ccc(cc2)N)C([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C13H19NO5S/c14-8-3-1-7(2-4-8)6-20-13-12(18)11(17)10(16)9(5-15)19-13/h1-4,9-13,15-18H,5-6,14H2/t9?,10-,11-,12?,13-/m0/s1
InChIKey:
VNOKYKUWHBAQKG-IJTJVXSJSA-N

Cite this record

CBID:159847 http://www.chembase.cn/molecule-159847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,5R)-2-{[(4-aminophenyl)methyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,4S,5R)-2-{[(4-aminophenyl)methyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
(4-Aminophenyl)methyl 1-Thio-β-D-galactopyranoside
4-Aminobenzyl 1-Thio-β-D-galactopryranoside
CAS Number
35785-20-7
PubChem SID
162253982
PubChem CID
46783470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A601750 external link Add to cart
PubChem 46783470 external link
Data Source Data ID Price
TRC
A601750 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.480158  H Acceptors
H Donor LogD (pH = 5.5) -0.80613023 
LogD (pH = 7.4) -0.7869067  Log P -0.7866523 
Molar Refractivity 76.157 cm3 Polarizability 29.94799 Å3
Polar Surface Area 116.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water (20 mg/0.2 ml) expand Show data source
Apperance
Light Yellow Solid expand Show data source
Melting Point
110-112°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - A601750 external link
A thio sugar as a β-galactosidase inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hazes, B., et al.: Biochemistry, 36, 11051 (1982)
  • • Kassis, S., et al.: J. Biol. Chem., 257, 12148 (1982)
  • • Zhang, R., et al.: J. Mol. Biol., 251, 563 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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