Basic information
- CAS
753473-33-5- Standard SMILES
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(OC)c1)n2C- InChIKey
ZGAFSKQOCCODKQ-UHFFFAOYSA-N- Molecular formula
- C17H20N4O3
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.15354051
Names & identifiers
- Preferred name
- 3-Butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione
- IUPAC
- 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dione
Names & synonyms
3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2,6-dioneMLS001172097CHEMBL1731538DTXSID601326095HMS2895A24AKOS034413904753473-33-5SMR000595010Z501453313-Butyl-8-(3-methoxyphenyl)-7-methyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
753473-33-5- PubChem CID
- 4584497
- DTXSID
DTXSID601326095- ChEMBL
CHEMBL1731538
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 76.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 486
Experimental & physicochemical properties
Solubility3.1 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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