7-(3-(4-CL-Phenoxy)-2-HO-PR)-8-dodecylsulfanyl-3-ME-3,7-dihydro-purine-2,6-dione
Basic information
- CAS
331726-22-8- Standard SMILES
CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1- InChIKey
KBGAHRBTLFMCMF-UHFFFAOYSA-N- Molecular formula
- C27H39ClN4O4S
- Average molar mass
- 551.1 g/mol
- Monoisotopic mass
- 550.2380546
Names & identifiers
- Preferred name
- 7-(3-(4-CL-Phenoxy)-2-HO-PR)-8-dodecylsulfanyl-3-ME-3,7-dihydro-purine-2,6-dione
- IUPAC
- 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
- English name
- 7-(3-(4-Cl-phenoxy)-2-HO-Pr)-8-dodecylsulfanyl-3-Me-3,7-dihydro-purine-2,6-dione
- Molecular formula
- C27H39ClN4O4S
- Molecular weight
- 551.14
Names & synonyms
AKOS024304442AG-690/112033717-(3-(4-CL-PHENOXY)-2-HO-PR)-8-DODECYLSULFANYL-3-ME-3,7-DIHYDRO-PURINE-2,6-DIONE7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dodecylsulfanyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dodecylthio)-3,7-dihydro-3-methyl-
Database identifiers
- CAS
331726-22-8- PubChem CID
- 3109652
- EC Number
- 167-966-4
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 17
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 697
Physicochemical properties
- Density
- 1.274 · 1.274±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.386 · 9.386±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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