7-Benzyl-1,3-DI-ME-8-((2-(4-morpholinyl)ET)thio)-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
460735-14-2- Standard SMILES
Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2)n(C)c1=O- InChIKey
SQJIQUBOKHTGAE-UHFFFAOYSA-N- Molecular formula
- C20H25N5O3S
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.16781085
Names & identifiers
- Preferred name
- 7-Benzyl-1,3-DI-ME-8-((2-(4-morpholinyl)ET)thio)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dione
- English name
- SALOR-INT L217646-1EA
- Molecular formula
- C20H25N5O3S
- Molecular weight
- 415.51
Names & synonyms
460735-14-27-BENZYL-1,3-DI-ME-8-((2-(4-MORPHOLINYL)ET)THIO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONERefChem:545498648-555-37-benzyl-1,3-dimethyl-8-((2-morpholinoethyl)thio)-1H-purine-2,6(3H,7H)-dioneSMR0000128797-Benzyl-1,3-dimethyl-8-(2-morpholin-4-yl-ethylsulfanyl)-3,7-dihydro-purine-2,6-dione7-benzyl-1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)purine-2,6-dioneOprea1_089241Oprea1_772075MLS000026986MLS000104077
Show more names
SALOR-INT L217646-1EA7-benzyl-1,3-dimethyl-8-((2-morpholinoethyl)thio)-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[[2-(4-morpholinyl)ethyl]thio]-7-(phenylmethyl)-
CHEMBL1443795HMS2283F23STK844494AKOS000651011UPCMLD0ENAT5733418:001EU-0047390ST50275472AB00408427-04
Database identifiers
- CAS
460735-14-2- PubChem CID
- 656132
- ChEMBL
CHEMBL1443795- EC Number
- 648-555-3
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 597
Physicochemical properties
- Boiling point
- 634.9 · 634.9±65.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 6.38 · 6.38±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Suppliers
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Related reactions
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Compound notes
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