1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
Basic information
- CAS
80985-24-6- Standard SMILES
O=C(CSc1ncnc2nc[nH]c12)c1ccc([N+](=O)[O-])cc1- InChIKey
CRBPODSPLROFQW-UHFFFAOYSA-N- Molecular formula
- C13H9N5O3S
- Average molar mass
- 315.31 g/mol
- Monoisotopic mass
- 315.04261034
Names & identifiers
- Preferred name
- 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
- IUPAC
- 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
Names & synonyms
1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanoneDTXSID4035192780985-24-6RefChem:225531DTXCID80302993CHEMBL1336029Oprea1_620831MLS0007672052-((1H-Purin-6-yl)thio)-1-(4-nitrophenyl)ethan-1-oneHMS2793A08BDBM50562377NSC293941
Show more names
STK235859AKOS003931473NSC-293941SMR000429537EU-0008717SR-01000467011SR-01000467011-11-(4-nitrophenyl)-2-(9H-purin-6-ylsulfanyl)ethanone
Database identifiers
- CAS
80985-24-6- PubChem CID
- 714077
- DTXSID
DTXSID40351927- ChEMBL
CHEMBL1336029
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 424
Experimental & physicochemical properties
Solubility2.6 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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