Basic information
- CAS
53432-04-5- Standard SMILES
CCn1cnc2c1c(=O)[nH]c(=O)n2CC- InChIKey
GGWIHGASQJEWBB-UHFFFAOYSA-N- Molecular formula
- C9H12N4O2
- Average molar mass
- 208.22 g/mol
- Monoisotopic mass
- 208.09602562
Names & identifiers
- Preferred name
- 3,7-Diethylxanthine
- IUPAC
- 3,7-diethylpurine-2,6-dione
Names & synonyms
3,7-diethylxanthine53432-04-5NSC515468SCHEMBL516463DTXSID30968104GGWIHGASQJEWBB-UHFFFAOYSA-NNSC-5154683,7-diethyl-1H-purine-2,6(3H,7H)-dione3,7-Diethyl-6-hydroxy-3,7-dihydro-2H-purin-2-one5253-70-3
Database identifiers
- CAS
53432-04-5- PubChem CID
- 350718
- DTXSID
DTXSID30968104
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 294
Related reactions
6 records
Compound notes
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