RS 029
Basic information
- CAS
110230-95-0- Standard SMILES
CC(=O)OC(Cn1cc([N+](=O)[O-])nc1C)Cn1cc([N+](=O)[O-])nc1C- InChIKey
XCOGTTVSYZHWCD-UHFFFAOYSA-N- Molecular formula
- C13H16N6O6
- Average molar mass
- 352.3 g/mol
- Monoisotopic mass
- 352.11313225
Overview
decreased ATP content in red blood cells; structure given in first source
Names & identifiers
- Preferred name
- RS 029
- IUPAC
- 1,3-bis(2-methyl-4-nitroimidazol-1-yl)propan-2-yl acetate
- English name
- RS 029
- Molecular formula
- C13H16N6O6
- Molecular weight
- 352.3
Names & synonyms
110230-95-0RS 029RS-029DTXSID201491821H-Imidazole-1-ethanol, 2-methyl-alpha-((2-methyl-4-nitro-1H-imidazol-1-yl)methyl)-4-nitro-, acetate (ester)RefChem:180051DTXCID00716731,3-bis(2-methyl-4-nitroimidazol-1-yl)propan-2-yl acetate2-Acetoxy-1,3-bis(2'-methyl-4'-nitro-1'-imidazolyl)propaneorb17016391,3-bis(2-methyl-4-nitro-1H-imidazol-1-yl)propan-2-yl acetateAKOS040747428
Show more names
1H-Imidazole-1-ethanol, 2-methyl-α-[(2-methyl-4-nitro-1H-imidazol-1-yl)methyl]-4-nitro-, 1-acetate
HY-120459T26130
Database identifiers
- CAS
110230-95-0- PubChem CID
- 196632
- DTXSID
DTXSID20149182
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 484
Physicochemical properties
- Boiling point
- 642.6 · 642.6±55.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 1.24 · 1.24±0.60(Predicted)
- Comptox DTXSID
- 20149182 · DTXSID20149182
Chemistry & industry
Applications
UsesRs-029 is an inhibitor Na+/K+ ATPase and an activator for Mg2+ ATPase. Rs-029 decreases the ATP level in red blood cells[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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