7-ethyl-1,3-dimethyl-8-phenoxy-3,7-dihydro-1H-purine-2,6-dione
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Basic information
- CAS
662158-31-8- Standard SMILES
CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C- InChIKey
XISMWLZQPOMASO-UHFFFAOYSA-N- Molecular formula
- C15H16N4O3
- Average molar mass
- 300.31 g/mol
- Monoisotopic mass
- 300.12224039
Names & identifiers
- Preferred name
- 7-ethyl-1,3-dimethyl-8-phenoxy-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-ethyl-1,3-dimethyl-8-phenoxypurine-2,6-dione
- English name
- 7-ethyl-1,3-dimethyl-8-phenoxy-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C15H16N4O3
- Molecular weight
- 300.31254
Names & synonyms
7-ethyl-1,3-dimethyl-8-phenoxy-3,7-dihydro-1H-purine-2,6-dioneMLS001180545CHEMBL1718585HMS2844P05STL388351AKOS001689728SMR000477462AN-989/42148297SR-01000114522SR-01000114522-1
Database identifiers
- CAS
662158-31-8- PubChem CID
- 847681
- ChEMBL
CHEMBL1718585
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 452
Experimental & physicochemical properties
Solubility37.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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