3-Methyl-7-nonyl-8-octylsulfanyl-3,7-dihydro-purine-2,6-dione
Basic information
- CAS
327168-89-8- Standard SMILES
CCCCCCCCCn1c(SCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C- InChIKey
PULPXYOISJSLKT-UHFFFAOYSA-N- Molecular formula
- C23H40N4O2S
- Average molar mass
- 436.7 g/mol
- Monoisotopic mass
- 436.2871977
Names & identifiers
- Preferred name
- 3-Methyl-7-nonyl-8-octylsulfanyl-3,7-dihydro-purine-2,6-dione
- IUPAC
- 3-methyl-7-nonyl-8-octylsulfanylpurine-2,6-dione
- English name
- 3-methyl-7-nonyl-8-octylsulfanylpurine-2,6-dione
- Molecular formula
- C23H40N4O2S
- Molecular weight
- 436.65
Names & synonyms
327168-89-83-Methyl-7-nonyl-8-octylsulfanyl-3,7-dihydro-purine-2,6-dione3-methyl-7-nonyl-8-(octylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione3-methyl-7-nonyl-8-octylsulfanylpurine-2,6-dioneSTK526898AKOS0054604093-methyl-7-nonyl-8-(octylthio)-1H-purine-2,6(3H,7H)-dione3-methyl-7-nonyl-8-(octylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-nonyl-8-(octylthio)-
Database identifiers
- CAS
327168-89-8- PubChem CID
- 3110366
- EC Number
- 151-511-1
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 16
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 519
Physicochemical properties
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 9.51 · 9.51±0.70(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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Compound notes
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