1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-,(E)-
Basic information
- CAS
147700-40-1- Standard SMILES
CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CC)c1=O- InChIKey
ZUVCBMUGYDVTKR-MDZDMXLPSA-N- Molecular formula
- C21H26N4O5
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.19031994
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-,(E)-
- IUPAC
- 1,3-diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
Names & synonyms
147700-40-11H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-7-methyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-,(E)-RefChem:1058259(E)-1,3-Diethyl-7-methyl-8-(3,4,5-trimethoxystyryl)xanthineCHEMBL422399SCHEMBL5141484BDBM500471841,3-Diethyl-7-methyl-8-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-3,7-dihydro-purine-2,6-dione1,3-Diethyl-7-methyl-8-[(E)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-3,7-dihydro-purine-2,6-dione
Database identifiers
- CAS
147700-40-1- PubChem CID
- 6448752
- ChEMBL
CHEMBL422399- Nikkaji
- J551.318I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 86.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 645
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Compound notes
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