8-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
Basic information
- CAS
302552-35-8- Standard SMILES
Cn1c(=O)c2[nH]c(SCC(=O)c3ccc(F)cc3)nc2n(C)c1=O- InChIKey
QKGGGERLZGTMFM-UHFFFAOYSA-N- Molecular formula
- C15H13FN4O3S
- Average molar mass
- 348.4 g/mol
- Monoisotopic mass
- 348.06923963
Names & identifiers
- Preferred name
- 8-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
- IUPAC
- 8-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
Names & synonyms
8-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneChemDiv1_0053278-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dioneOprea1_829477302552-35-8MLS001012257CHEMBL1491371SCHEMBL24559136HMS602C03DTXSID701326850HMS2781P13STL326452
Show more names
AKOS001634735SMR000424850EU-0039823AE-641/128454298-((2-(4-fluorophenyl)-2-oxoethyl)thio)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-[2-(4-Fluoro-phenyl)-2-oxo-ethylsulfanyl]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
Database identifiers
- CAS
302552-35-8- PubChem CID
- 694540
- DTXSID
DTXSID701326850- ChEMBL
CHEMBL1491371
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 541
Experimental & physicochemical properties
Solubility7.5 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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