1,3,7-Trimethyl-8-(4-phenylbutoxy)-3,7-dihydro-1h-purine-2,6-dione
Basic information
- CAS
5415-88-3- Standard SMILES
Cn1c(=O)c2c(nc(OCCCCc3ccccc3)n2C)n(C)c1=O- InChIKey
ZGQWBEXVWYJPHA-UHFFFAOYSA-N- Molecular formula
- C18H22N4O3
- Average molar mass
- 342.4 g/mol
- Monoisotopic mass
- 342.16919058
Names & identifiers
- Preferred name
- 1,3,7-Trimethyl-8-(4-phenylbutoxy)-3,7-dihydro-1h-purine-2,6-dione
- IUPAC
- 1,3,7-trimethyl-8-(4-phenylbutoxy)purine-2,6-dione
Names & synonyms
5415-88-31,3,7-trimethyl-8-(4-phenylbutoxy)-3,7-dihydro-1h-purine-2,6-dioneNSC11312SCHEMBL14028301DTXSID80969060NSC-11312
Database identifiers
- CAS
5415-88-3- PubChem CID
- 223573
- DTXSID
DTXSID80969060
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 495
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