Basic information
- CAS
155271-24-2- Standard SMILES
COc1ccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(OC)c1C- InChIKey
KPQRKNLALMDFBS-VQHVLOKHSA-N- Molecular formula
- C18H20N4O4
- Average molar mass
- 356.4 g/mol
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-1,3-dimethyl-, (E)-
- IUPAC
- 8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Names & synonyms
155271-24-21H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,4-dimethoxy-3-methylphenyl)ethenyl)-1,3-dimethyl-, (E)-RefChem:1058392(E)-8-(2,4-Dimethoxy-3-methylstyryl)theophyllineSCHEMBL7315091KPQRKNLALMDFBS-VQHVLOKHSA-N
Database identifiers
- CAS
155271-24-2- PubChem CID
- 6448870
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 87.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 584
Related reactions
3 records
Compound notes
Loading…