2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-butyric acid
Basic information
- CAS
436088-61-8- Standard SMILES
CCC(Sc1nc(N)cc(N)n1)C(=O)O- InChIKey
SXVWYWGXRFRYMV-UHFFFAOYSA-N- Molecular formula
- C8H12N4O2S
- Average molar mass
- 228.27 g/mol
- Monoisotopic mass
- 228.06809681
Names & identifiers
- Preferred name
- 2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-butyric acid
- IUPAC
- 2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid
- English name
- 2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-butyric acid
- Molecular formula
- C8H12N4O2S
- Molecular weight
- 228.27
Names & synonyms
436088-61-82-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-butyric acid2-((4,6-Diaminopyrimidin-2-yl)thio)butanoic acid2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoic acid2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]butanoic acid2-(4,6-diaminopyrimidin-2-ylthio)butanoic acidMLS0000685462-(4,6-diaminopyrimidin-2-ylsulfanyl)butyric acidBAS 03839416Oprea1_197457Oprea1_439019CHEMBL1307619
Show more names
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-butyricaci(2R)-2-[(4,6-diamino-2-pyrimidinyl)thio]butanoateButanoic acid, 2-[(4,6-diamino-2-pyrimidinyl)thio]-2-(4,6-DIAMINO-PYRIMIDIN-2-YLSULFANYL)-BUTYRIC ACID ISO 9001：2015 REACH
DTXSID60389883HMS2371O20SBB027620STK365113AKOS000301069AKOS016346831SB59453SMR000122979
Database identifiers
- CAS
436088-61-8- PubChem CID
- 3148944
- DTXSID
DTXSID60389883- ChEMBL
CHEMBL1307619
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- Boiling point
- 514.4 · 514.4±40.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 2.28 · 2.28±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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Related reactions
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Compound notes
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