2-(2,5-Dihydroxy-6,6a-dihydroimidazo[4,5-d]imidazol-1(3aH)-yl)-4-(methylsulfanyl)butanoate
Basic information
- CAS
436811-14-2- Standard SMILES
CSCC[C@@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@H]21- InChIKey
ZIJZHICDZSWHSK-ZLUOBGJFSA-M- Molecular formula
- C9H13N4O4S-
- Average molar mass
- 273.29 g/mol
- Monoisotopic mass
- 273.06575108
Names & identifiers
- Preferred name
- 2-(2,5-Dihydroxy-6,6a-dihydroimidazo[4,5-d]imidazol-1(3aH)-yl)-4-(methylsulfanyl)butanoate
- IUPAC
- (2S)-2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoate
- English name
- 2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-4-methylsulfanyl-butyric acid
- Molecular formula
- C9H14N4O4S
- Molecular weight
- 274.3
Names & synonyms
DTXSID40963100(2S)-2-[(3aS,6aS)-2,5-Dihydroxy-6,6a-dihydroimidazo[4,5-d]imidazol-1(3aH)-yl]-4-(methylsulfanyl)butanoate2-(2,5-Dihydroxy-6,6a-dihydroimidazo[4,5-d]imidazol-1(3aH)-yl)-4-(methylsulfanyl)butanoateTIMTEC-BB SBB0073912-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-4-methylsulfanyl-butyric acid2-(2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)-4-(methylthio)butanoic acidImidazo[4,5-d]imidazole-1(2H)-acetic acid, hexahydro-α-[2-(methylthio)ethyl]-2,5-dioxo-(2R)-2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-(methylthio)butanoate
Database identifiers
- CAS
436811-14-2- PubChem CID
- 6562984
- DTXSID
DTXSID40963100
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- -1
- Complexity
- 385
Physicochemical properties
- Boiling point
- 790 · 790.0±60.0 °C(Predicted)
- Density
- 1.452 · 1.452±0.06 g/cm3(Predicted)
- pka
- 4.21 · 4.21±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
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Compound notes
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