1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
460360-78-5- Standard SMILES
Cc1ccc(Cn2c(SCCN3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1- InChIKey
WZFNMLSFEYKFES-UHFFFAOYSA-N- Molecular formula
- C22H29N5O2S
- Average molar mass
- 427.6 g/mol
- Monoisotopic mass
- 427.20419636
Names & identifiers
- Preferred name
- 1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
- English name
- SALOR-INT L214086-1EA
- Molecular formula
- C22H29N5O2S
- Molecular weight
- 427.56
Names & synonyms
1,3-dimethyl-7-(4-methylbenzyl)-8-{[2-(1-piperidinyl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dioneRefChem:414666460360-78-5633-521-2MLS000035864SMR0000128801,3-Dimethyl-7-(4-methyl-benzyl)-8-(2-piperidin-1-yl-ethylsulfanyl)-3,7-dihydro-purine-2,6-dioneBAS 04427087Oprea1_476488Oprea1_710678MLS002536409
Show more names
SALOR-INT L214086-1EA1,3-DIMETHYL-7-(4-METHYLBENZYL)-8-([2-(1-PIPERIDINYL)ETHYL]SULFANYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE1,3-dimethyl-7-(4-methylbenzyl)-8-{[2-(piperidin-1-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[[2-(1-piperidinyl)ethyl]thio]-
cid_649461CHEMBL1539839REGID_for_CID_649461BDBM41431HMS2308J07STL005954AKOS0006510381,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)purine-2,6-dione
Database identifiers
- CAS
460360-78-5- PubChem CID
- 649461
- ChEMBL
CHEMBL1539839- EC Number
- 633-521-2
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 621
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- 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-H315-H335
- 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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