7-(2-Hydroxyethoxy)-1,3,8-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
19774-85-7- Standard SMILES
Cc1nc2c(c(=O)n(C)c(=O)n2C)n1OCCO- InChIKey
SNNMBEAKYQMGOB-UHFFFAOYSA-N- Molecular formula
- C10H14N4O4
- Average molar mass
- 254.24 g/mol
- Monoisotopic mass
- 254.10150494
Names & identifiers
- Preferred name
- 7-(2-Hydroxyethoxy)-1,3,8-trimethyl-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-(2-hydroxyethoxy)-1,3,8-trimethylpurine-2,6-dione
- English name
- 7-(beta-Hydroxyaethoxy)-8-methyltheophyllin [German]
- Molecular formula
- C10H14N4O4
- Molecular weight
- 254.24
Names & synonyms
19774-85-7DTXSID409415497-(2-hydroxyethoxy)-1,3,8-trimethyl-3,7-dihydro-1h-purine-2,6-dioneRefChem:1074320DTXCID7013699777-(beta-Hydroxyaethoxy)-8-methyltheophyllin [German]7-(2-Hydroxyethoxy)-1,3,8-trimethylxanthineGD 0917-(2-hydroxyethoxy)-1,3,8-trimethylpurine-2,6-dioneXanthine, 7-(2-hydroxyethoxy)-1,3,8-trimethyl-7-(beta-Hydroxyaethoxy)-8-methyltheophyllin1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethoxy)-1,3,8-trimethyl-
Database identifiers
- CAS
19774-85-7- PubChem CID
- 209358
- DTXSID
DTXSID40941549
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Boiling point
- 472.8 · 472.8±55.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 14 · 14.00±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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