7-(3-(4-chlorophenoxy)-2-hydroxypropyl)-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
Basic information
- CAS
303228-44-6- Standard SMILES
Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2CC(O)COc1ccc(Cl)cc1- InChIKey
FWQMDOSXYJXLOZ-UHFFFAOYSA-N- Molecular formula
- C17H19ClN4O5S
- Average molar mass
- 426.9 g/mol
- Monoisotopic mass
- 426.0764686
Names & identifiers
- Preferred name
- 7-(3-(4-chlorophenoxy)-2-hydroxypropyl)-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
- IUPAC
- 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
- English name
- 7-(3-(4-chlorophenoxy)-2-hydroxypropyl)-8-((2-hydroxyethyl)thio)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C17H19ClN4O5S
- Molecular weight
- 426.87
Names & synonyms
303228-44-67-(3-(4-chlorophenoxy)-2-hydroxypropyl)-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[(2-hydroxyethyl)sulfanyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneOprea1_292586Oprea1_341192CCG-16224STL323999AKOS000578745AKOS0168751667-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dioneAB00667653-01Z56766152
Show more names
7-(3-(4-CL-PHENOXY)-2-HO-PR)-8-(2-HO-ETHYLSULFANYL)-3-ME-3,7-2H-PURINE-2,6-DIONE7-(3-(4-chlorophenoxy)-2-hydroxypropyl)-8-((2-hydroxyethyl)thio)-3-methyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3,7-dihydro-8-[(2-hydroxyethyl)thio]-3-methyl-
F0373-07487-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[(2-hydroxyethyl)sulfanyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[(2-hydroxyethyl)thio]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 566
Physicochemical properties
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 9.35 · 9.35±0.70(Predicted)
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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