Basic information
- CAS
5770-28-5- Standard SMILES
CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C- InChIKey
KTJSVELYMZTQJB-UHFFFAOYSA-N- Molecular formula
- C9H12N4O2
- Average molar mass
- 208.22 g/mol
- Monoisotopic mass
- 208.09602564
Names & identifiers
- Preferred name
- 8-Ethyl-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- IUPAC
- 8-ethyl-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-Ethyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
- Molecular formula
- C9H12N4O2
- Molecular weight
- 208.22
Names & synonyms
8-Ethyltheophylline5770-28-5DTXSID10206410RefChem:1074696DTXCID101289018-ethyl-3,9-dihydro-1,3-dimethyl-1H-Purine-2,6-dione8-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneTheophylline, 8-ethyl-8-Ethyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-ethyl-1,3-dimethyl-7H-purine-2,6-dioneXanthine, 1,3-dimethyl-8-ethyl-NSC 14294
Show more names
8-Ethyltheophyline1H-Purine-2,6-dione, 8-ethyl-3,9-dihydro-1,3-dimethyl-
1,3-dimethyl-8-ethylxanthine8-ethyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneNSC142941H-Purine-2,6-dione, 8-ethyl-3,7-dihydro-1,3-dimethyl-Cambridge id 5148700Oprea1_360788Oprea1_679942CBDivE_004343
Database identifiers
- CAS
5770-28-5- PubChem CID
- 79838
- DTXSID
DTXSID10206410- Nikkaji
- J16.755J
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 306
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
Chemistry & industry
Suppliers1 total
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Related reactions
4 records
Compound notes
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