Basic information
- Standard SMILES
CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(S(C)(=O)=O)cc1- InChIKey
DWASGMAYAQYMOF-UHFFFAOYSA-N- Molecular formula
- C20H26N4O4S2
- Average molar mass
- 450.6 g/mol
- Monoisotopic mass
- 450.13954767
Names & identifiers
- Preferred name
- 5-methyl-2-(4-(methylsulfonyl)benzyl)-3-(methylthio)-7-neopentyl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
- IUPAC
- 7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
Names & synonyms
SCHEMBL676380DWASGMAYAQYMOF-UHFFFAOYSA-N5-methyl-2-(4-(methylsulfonyl)benzyl)-3-(methylthio)-7-neopentyl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
Database identifiers
- PubChem CID
- 46220641
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 769
Related reactions
2 records
Compound notes
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