Basic information
- CAS
139026-57-6- Standard SMILES
Cn1c(=O)c2c(ncn2-c2ccc(=O)[nH]n2)n(C)c1=O- InChIKey
YSRWOOQKWUCFIP-UHFFFAOYSA-N- Molecular formula
- C11H10N6O3
- Average molar mass
- 274.24 g/mol
- Monoisotopic mass
- 274.0814382
Overview
structure given in first source; exhibits positive inotropic and bronchospasmolytic action and platelet antiaggregating effects similar to those of theophylline; has lower affinity for A1 and A2 adenosine receptors than theophylline
Names & identifiers
- Preferred name
- 6-(7-theophylline)-3(2H)-pyridazinone
- IUPAC
- 1,3-dimethyl-7-(6-oxo-1H-pyridazin-3-yl)purine-2,6-dione
- English name
- 6-(7-theophylline)-3(2H)-pyridazinone
- Molecular formula
- C11H10N6O3
- Molecular weight
- 274.24
Names & synonyms
6-(7-Theophylline)-3(2H)-pyridazinone139026-57-6DTXSID40160874RefChem:104066DTXCID20833651,3-Dimethyl-7-(6-oxo-1,6-dihydropyridazin-3-yl)-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 7-(1,6-dihydro-6-oxo-3-pyridazinyl)-3,7-dihydro-1,3-dimethyl-
Database identifiers
- CAS
139026-57-6- PubChem CID
- 197397
- DTXSID
DTXSID40160874- Nikkaji
- J438.964F
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 99.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 556
Physicochemical properties
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 10.54 · 10.54±0.40(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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