Basic information
- CAS
313470-90-5- Standard SMILES
CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1- InChIKey
XQYSKNPZMHTVFA-UHFFFAOYSA-N- Molecular formula
- C18H22N4O2S
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.14634713
Names & identifiers
- Preferred name
- 8-Isobutylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
- IUPAC
- 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione
- English name
- 8-(isobutylthio)-3-methyl-7-phenethyl-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C18H22N4O2S
- Molecular weight
- 358.46
Names & synonyms
313470-90-58-Isobutylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione8-(isobutylthio)-3-methyl-7-phenethyl-1H-purine-2,6(3H,7H)-dioneSMR000009496Oprea1_475430Oprea1_504556MLS000071809CHEMBL1419613HMS2284H17STK043249AKOS0005785643-methyl-8-[(2-methylpropyl)sulfanyl]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
Show more names
8-(isobutylthio)-3-methyl-7-phenethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-[(2-methylpropyl)thio]-7-(2-phenylethyl)-
NCGC00030551-02EU-0080999AB00412499-09AG-690/11972155SR-01000506634SR-01000506634-1F0381-46823-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione
Database identifiers
- CAS
313470-90-5- PubChem CID
- 650973
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 495
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%)
Chemistry & industry
Suppliers5 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]
VITAS-BB—
IFLAB-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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