Basic information
- CAS
692267-93-9- Standard SMILES
COc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
UTDKVAPHHYVKFR-UHFFFAOYSA-N- Molecular formula
- C16H18N4O3S
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.10996162
Names & identifiers
- Preferred name
- 8-[(2-Methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
- IUPAC
- 8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
692267-93-98-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dioneMLS001165423CHEMBL1883020SCHEMBL25204998DTXSID101326276HMS2866F04STK842217AKOS005625430SMR0005400668-((2-methoxybenzyl)thio)-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione8-[(2-methoxybenzyl)sulfanyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Show more names
8-{[(2-Methoxyphenyl)methyl]sulfanyl}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
692267-93-9- PubChem CID
- 889586
- DTXSID
DTXSID101326276- ChEMBL
CHEMBL1883020
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 93 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 506
Experimental & physicochemical properties
Solubility9.8 [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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