3-methyl-8-(methylthio)-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
Basic information
- CAS
313470-27-8- Standard SMILES
CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1- InChIKey
VEBJMOFIAMXKCL-UHFFFAOYSA-N- Molecular formula
- C16H18N4O2S
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.115047
Names & identifiers
- Preferred name
- 3-methyl-8-(methylthio)-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
- IUPAC
- 3-methyl-8-methylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
Names & synonyms
313470-27-83-methyl-8-(methylthio)-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione3-methyl-8-methylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione3-methyl-8-(methylsulfanyl)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dioneOprea1_202073Oprea1_729500MLS001165355CHEMBL1590148DTXSID201326524HMS2871D20STK835137AKOS000717916
Show more names
UPCMLD0ENAT5730943:001NCGC00291745-01SMR000539981EU-0014321ST51071697AB00829103-06SR-01000506575SR-01000506575-1
Database identifiers
- CAS
313470-27-8- PubChem CID
- 706589
- DTXSID
DTXSID201326524- ChEMBL
CHEMBL1590148
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 455
Experimental & physicochemical properties
Solubility24 [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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