Completing data — usually done within a minute
Basic information
- CAS
155271-26-4- Standard SMILES
CCn1c(=O)c2[nH]c(/C=C/c3cc(C)ccc3C)nc2n(CC)c1=O- InChIKey
YSMHNOXOHFXVFM-MDZDMXLPSA-N- Molecular formula
- C19H22N4O2
- Average molar mass
- 338.4 g/mol
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,5-dimethylphenyl)ethenyl)-, (E)-, hydrate (2:1)
- IUPAC
- 8-[(E)-2-(2,5-dimethylphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Names & synonyms
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,5-dimethylphenyl)ethenyl)-, (E)-, hydrate (2:1)155271-26-4RefChem:1058284(E)-8-(2,5-Dimethylstyryl)-1,3-diethylxanthine hemihydrateSCHEMBL7306167YSMHNOXOHFXVFM-MDZDMXLPSA-N(E)-8-(2,5-Dimethylstyryl)-1,3-diethylxanthine
Database identifiers
- CAS
155271-26-4- PubChem CID
- 6448872
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 550
Related reactions
3 records
Compound notes
Loading…