8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
303970-02-7- Standard SMILES
CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C- InChIKey
FTJWLLBKZHBSLU-UHFFFAOYSA-N- Molecular formula
- C15H16N4O2S
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.09939694
Names & identifiers
- Preferred name
- 8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
- English name
- 8-(benzylthio)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C15H16N4O2S
- Molecular weight
- 316.38
Names & synonyms
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione303970-02-7TCMDC-1257348-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione8-(benzylthio)-7-ethyl-3-methyl-1H-purine-2,6(3H,7H)-dione8-(benzylsulfanyl)-7-ethyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneOprea1_681629Oprea1_790557MLS001212188CHEMBL586195DTXSID301323561HMS2828L07
Show more names
8-(benzylthio)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-3-methyl-8-[(phenylmethyl)thio]-
8-Benzylsulfanyl-7-ethyl-3-methyl-3,7-dihydro-purine-2,6-dioneSTK019588AKOS000578597SMR000515490EU-0004106AB00667688-01AG-690/12242199F0373-1068
Database identifiers
- CAS
303970-02-7- PubChem CID
- 678087
- DTXSID
DTXSID301323561- ChEMBL
CHEMBL586195
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 441
Experimental & physicochemical properties
Solubility39.3 [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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