alpha-Toluenesulfonamide, N-(purin-6-yl)-
Basic information
- CAS
82499-19-2- Standard SMILES
O=S(=O)(NCc1ccccc1)c1ncnc2nc[nH]c12- InChIKey
VUSACXIAOWKUCM-UHFFFAOYSA-N- Molecular formula
- C12H11N5O2S
- Average molar mass
- 289.32 g/mol
- Monoisotopic mass
- 289.06334578
Names & identifiers
- Preferred name
- alpha-Toluenesulfonamide, N-(purin-6-yl)-
- IUPAC
- N-benzyl-7H-purine-6-sulfonamide
- English name
- alpha-Toluenesulfonamide, N-(purin-6-yl)-
- Molecular formula
- C12H11N5O2S
- Molecular weight
- 289.31
Names & synonyms
alpha-Toluenesulfonamide, N-(purin-6-yl)-NSC 6174882499-19-2N-(Purin-6-yl)-alpha-toluenesulfonamide1H-Purine-6-sulfonamide, N-(phenylmethyl)-DTXSID60231792RefChem:318507DTXCID90154283N-benzyl-7H-purine-6-sulfonamideNCIOpen2_002804NSC61748NSC-61748
Database identifiers
- CAS
82499-19-2- PubChem CID
- 5484341
- DTXSID
DTXSID60231792
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Boiling point
- 466.454 · 466.454±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.571 · 1.571±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.396 · 10.396±0.20(predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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