Basic information
- CAS
368889-62-7- Standard SMILES
CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C- InChIKey
BQVNSVJIBFQFEM-UHFFFAOYSA-N- Molecular formula
- C16H26N4O2S
- Average molar mass
- 338.5 g/mol
- Monoisotopic mass
- 338.17764726
Names & identifiers
- Preferred name
- 3,7-Dimethyl-8-nonylsulfanyl-3,7-dihydro-purine-2,6-dione
- IUPAC
- 3,7-dimethyl-8-nonylsulfanylpurine-2,6-dione
- English name
- 3,7-dimethyl-8-nonylsulfanylpurine-2,6-dione
- Molecular formula
- C16H26N4O2S
- Molecular weight
- 338.47
Names & synonyms
STK528216AKOS0054609683,7-dimethyl-8-(nonylthio)-1H-purine-2,6(3H,7H)-dione3,7-dimethyl-8-(nonylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione3,7-DIMETHYL-8-NONYLSULFANYL-3,7-DIHYDRO-PURINE-2,6-DIONE3,7-dimethyl-8-nonylsulfanylpurine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-8-(nonylthio)-
Database identifiers
- CAS
368889-62-7- PubChem CID
- 4637014
- EC Number
- 167-621-8
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 421
Physicochemical properties
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 9.5 · 9.50±0.70(Predicted)
Chemistry & industry
Suppliers3 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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