Basic information
- CAS
585559-95-1- Standard SMILES
Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2cccc3ccccc23)n(C)c1=O- InChIKey
MLJLBAWSOLFFDJ-UHFFFAOYSA-N- Molecular formula
- C25H30N6O3
- Average molar mass
- 462.5 g/mol
- Monoisotopic mass
- 462.23793884
Names & identifiers
- Preferred name
- 8-[[4-(2-Hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
- IUPAC
- 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
- English name
- 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
- Molecular formula
- C25H30N6O3
- Molecular weight
- 462.54
Names & synonyms
585559-95-1SMR0000352608-{[4-(2-HYDROXYETHYL)-1-PIPERAZINYL]METHYL}-1,3-DIMETHYL-7-(1-NAPHTHYLMETHYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-[(naphthalen-1-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dioneMLS000080425MLS002583085CHEMBL1547292HMS2392P20STL341821AKOS001368145UPCMLD0ENAT5833064:0018-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Show more names
1H-Purine-2,6-dione, 3,7-dihydro-8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-1,3-dimethyl-7-(1-naphthalenylmethyl)-
ST51072222AB00394636-10Z2389210668-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-1H-purine-2,6(3H,7H)-dione8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-[(naphthalen-1-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione8-{[4-(2-hydroxyethyl)piperazinyl]methyl}-1,3-dimethyl-7-(naphthylmethyl)-1,3, 7-trihydropurine-2,6-dione
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 744
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 3 (100%)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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