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Molecule
Auranofin
CAS: 34031-32-8 · C20H34AuO9PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34031-32-8
- Molecular Formula
- C20H34AuO9PS
- Molecular Mass
- 678.49 g/mol
Identifiers
CAS Registry Number
34031-32-8
SMILES
CC(=O)OC[C@H]1O[C@@H]([S-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCP(CC)CC.[Au+]
InChI Key
AUJRCFUBUPVWSZ-XTZHGVARSA-M
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
Names and Synonyms
- Auranofin Synonym
- Gold, [1-(thio-κS)-β-D-glucopyranose 2,3,4,6-tetraacetato](triethylphosphine)- Synonym
- Gold, (1-thio-β-D-glucopyranose 2,3,4,6-tetraacetato-S)(triethylphosphine)- Synonym
- Gold, (1-thio-β-D-glucopyranosato)(triethylphosphine)-, 2,3,4,6-tetraacetate Synonym
- β-D-Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate, gold complex Synonym
- [1-(Thio-κS)-β-D-glucopyranose 2,3,4,6-tetraacetato](triethylphosphine)gold Synonym
- [(Tetra-O-acetyl-β-D-glucopyranosyl)thio](triethylphosphine)gold Synonym
- SKF 39162D Synonym
- Auranofin Synonym
- Ridaura Synonym
- SKF 39162 Synonym
- Crisofin Synonym
- Crisinor Synonym
- Aktil Synonym
- Ridauran Synonym
- NSC 321521 Synonym
- Gold Salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 678.49 g/mol | CAS Common Chemistry |
| 678.4910000000003 g/mol | RDKit | |
| 678.491 g/mol | RDKit | |
| 680.5 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1OC([S-][Au+][P](CC)(CC)CC)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=AUJRCFUBUPVWSZ-XTZHGVARSA-M | CAS Common Chemistry |
| Melting Point | 112-115 °C | CAS Common Chemistry |
| Name | Auranofin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.43 Ų | RDKit |
| LogP | 2.1418999999999997 | RDKit |
| 2.1419 | RDKit | |
| Molar Refractivity | 117.86400000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 678.1326839980001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 678.49 g/mol. Edit any field — others recompute live.
