8-Butylsulfanyl-7-(3-chloro-but-2-enyl)-3-methyl-3,7-dihydro-purine-2,6-dione
Basic information
- CAS
331726-03-5- Standard SMILES
CCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl- InChIKey
CLOKNRWCQPMPCT-TWGQIWQCSA-N- Molecular formula
- C14H19ClN4O2S
- Average molar mass
- 342.8 g/mol
- Monoisotopic mass
- 342.0917247
Names & identifiers
- Preferred name
- 8-Butylsulfanyl-7-(3-chloro-but-2-enyl)-3-methyl-3,7-dihydro-purine-2,6-dione
- IUPAC
- 8-butylsulfanyl-7-[(Z)-3-chlorobut-2-enyl]-3-methylpurine-2,6-dione
- English name
- 8-Butylsulfanyl-7-(3-chloro-but-2-enyl)-3-methyl-3,7-dihydro-purine-2,6-dione
- Molecular formula
- C14H19ClN4O2S
- Molecular weight
- 342.85
Names & synonyms
AKOS0005788798-Butylsulfanyl-7-(3-chloro-but-2-enyl)-3-methyl-3,7-dihydro-purine-2,6-dioneAG-690/112020918-(butylsulfanyl)-7-(3-chloro-2-butenyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 8-(butylthio)-7-(3-chloro-2-buten-1-yl)-3,7-dihydro-3-methyl-
Database identifiers
- CAS
331726-03-5- PubChem CID
- 5757293
- EC Number
- 167-983-7
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 474
Physicochemical properties
- Density
- 1.384 · 1.384±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.335 · 9.335±0.70(predicted)
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Compound notes
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