3-methyl-7-(2-methylprop-2-en-1-yl)-8-(propylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Basic information
- CAS
332098-51-8- Standard SMILES
C=C(C)Cn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C- InChIKey
VFMSFJROPHXPJG-UHFFFAOYSA-N- Molecular formula
- C13H18N4O2S
- Average molar mass
- 294.38 g/mol
- Monoisotopic mass
- 294.115047
Names & identifiers
- Preferred name
- 3-methyl-7-(2-methylprop-2-en-1-yl)-8-(propylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- IUPAC
- 3-methyl-7-(2-methylprop-2-enyl)-8-propylsulfanylpurine-2,6-dione
- English name
- 3-methyl-7-(2-methylprop-2-enyl)-8-propylsulfanylpurine-2,6-dione
- Molecular formula
- C13H18N4O2S
- Molecular weight
- 294.37
Names & synonyms
332098-51-83-Methyl-7-(2-methylallyl)-8-(propylthio)-3,7-dihydro-1H-purine-2,6-dione3-methyl-7-(2-methylprop-2-en-1-yl)-8-(propylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione3-methyl-7-(2-methylallyl)-8-(propylthio)-1H-purine-2,6(3H,7H)-dioneBAS 01108662Oprea1_625080Oprea1_6689053-methyl-7-(2-methylprop-2-enyl)-8-propylsulfanylpurine-2,6-dioneSTK596341AKOS000717551AKOS005517794UPCMLD0ENAT5731832:001
Show more names
3-METHYL-7-(2-METHYL-ALLYL)-8-PROPYLSULFANYL-3,7-DIHYDRO-PURINE-2,6-DIONE1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-7-(2-methyl-2-propen-1-yl)-8-(propylthio)-
ST50246192AG-690/13701162Z2238251023-methyl-7-(2-methyl-2-propenyl)-8-(propylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione3-methyl-7-(2-methyl-2-propenyl)-8-(propylthio)-3,7-dihydro-1H-purine-2,6-dione3-methyl-7-(2-methylprop-2-enyl)-8-propylthio-1,3,7-trihydropurine-2,6-dione6-hydroxy-3-methyl-7-(2-methylprop-2-en-1-yl)-8-(propylsulfanyl)-3,7-dihydro-2H-purin-2-one
Database identifiers
- CAS
332098-51-8- PubChem CID
- 3125821
- EC Number
- 166-173-0
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 429
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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