Basic information
- CAS
155271-16-2- Standard SMILES
COc1ccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(C)c1C- InChIKey
YRUNUVOGMHQOPX-VQHVLOKHSA-N- Molecular formula
- C18H20N4O3
- Average molar mass
- 340.4 g/mol
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(2,3-dimethyl-4-methoxyphenyl)ethenyl)-, (E)-
- IUPAC
- 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 1H-Purine-2,6-dione,3,7-dihydro-8-[(1E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-(9CI)
- Molecular formula
- C18H20N4O3
- Molecular weight
- 340.38
Names & synonyms
155271-16-21H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(2,3-dimethyl-4-methoxyphenyl)ethenyl)-, (E)-RefChem:1058336(E)-8-(4-Methoxy-2,3-dimethylstyryl)theophyllineSCHEMBL7311852YRUNUVOGMHQOPX-VQHVLOKHSA-N8-(4-METHOXY-2,3-DIMETHYLSTYRYL)THEOPHYLLINE8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione1H-Purine-2,6-dione,3,7-dihydro-8-[(1E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-(9CI)
Database identifiers
- CAS
155271-16-2- PubChem CID
- 6448865
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 78.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 567
Physicochemical properties
- Boiling point
- 596.4 · 596.4±60.0 °C(Predicted)
- Density
- 1.295 · 1.295±0.06 g/cm3(Predicted)
- pka
- 8.02 · 8.02±0.70(Predicted)
Chemistry & industry
Suppliers4 total
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Related reactions
3 records
Compound notes
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