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34031-32-8 molecular structure
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gold(1+) ion [(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanide triethylphosphane

ChemBase ID: 160903
Molecular Formular: C20H34AuO9PS
Molecular Mass: 678.483871
Monoisotopic Mass: 678.1326833
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+].P(CC)(CC)CC
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H]([S-])[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C.CCP(CC)CC.[Au+]
InChI:
InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1
InChIKey:
AUJRCFUBUPVWSZ-XTZHGVARSA-M

Cite this record

CBID:160903 http://www.chembase.cn/molecule-160903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
gold(1+) ion [(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanide triethylphosphane
IUPAC Traditional name
gold(1+) ion [(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanide triethylphosphine
Synonyms
[1-(Thio-κS)-β-D-glucopyranose 2,3,4,6-tetraacetato](triethylphosphine)gold
Auranofin
CAS Number
34031-32-8
PubChem SID
162255038
PubChem CID
16667669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A794750 external link Add to cart
PubChem 16667669 external link
Data Source Data ID Price
TRC
A794750 external link Add to cart Please log in.
Data Source Data ID
PubChem 16667669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.634691  H Acceptors
H Donor LogD (pH = 5.5) -0.20122454 
LogD (pH = 7.4) -0.2237017  Log P -0.20092908 
Molar Refractivity 79.492 cm3 Polarizability 33.07737 Å3
Polar Surface Area 114.43 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A794750 external link
Auranofin is a new oral gold-based antiarthritis drug. Auranofin inhibits various leukocyte activation pathways at multiple sites. Auranofin inhibits the release of inflammatory mediators from human macrophages, basophils, and pulmonary mast cells. Aurano

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kizu, R., et al.: Chem. Pharm. Bull., 41, 1261 (1993)
  • • Itokazu, M., et al.: Clin. Ther., 17, 60 (1993)
  • • Kean, W.F., et al.: Br. J. Rheumatol., 36, 560 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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