Basic information
- CAS
21622-64-0- Standard SMILES
CC(O)CCn1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
PESRCCQMYJSHAV-UHFFFAOYSA-N- Molecular formula
- C11H16N4O3
- Average molar mass
- 252.27 g/mol
- Monoisotopic mass
- 252.12224039
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-hydroxybutyl)-
- IUPAC
- 7-(3-hydroxybutyl)-1,3-dimethylpurine-2,6-dione
Names & synonyms
21622-64-01H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-hydroxybutyl)-RefChem:10583347-(3-Hydroxybutyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione7-(3-hydroxybutyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneTheophylline, 7-(3-hydroxybutyl)-BRN 02698967-(3-hydroxybutyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneDTXSID709442253,7-Dihydro-1,3-dimethyl-7-(3-hydroxybutyl)-1H-purine-2,6-dione
Database identifiers
- CAS
21622-64-0- PubChem CID
- 210791
- DTXSID
DTXSID70944225
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 78.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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