Basic information
- CAS
332103-68-1- Standard SMILES
Cc1ccccc1OCC(O)Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C- InChIKey
NVQSEQBVUMYANE-UHFFFAOYSA-N- Molecular formula
- C19H24N4O4S
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.15182643
Overview
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylthio)purine-2,6-dione is an oxopurine.
Names & identifiers
- Preferred name
- 7-[2-Hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylthio)purine-2,6-dione
- IUPAC
- 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
- English name
- 7-(2-hydroxy-3-(o-tolyloxy)propyl)-8-(isopropylthio)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C19H24N4O4S
- Molecular weight
- 404.48
Names & synonyms
332103-68-17-(2-hydroxy-3-(o-tolyloxy)propyl)-8-(isopropylthio)-3-methyl-1H-purine-2,6(3H,7H)-dione7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylthio)purine-2,6-dione7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylsulfanyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dioneSMR0000100347-(2-Hydroxy-3-o-tolyloxy-propyl)-8-isopropylsulfanyl-3-methyl-3,7-dihydro-purine-2,6-dioneregid844321ChemDiv1_004647Oprea1_427081Oprea1_851946MLS000030646
Show more names
7-(2-hydroxy-3-(o-tolyloxy)propyl)-8-(isopropylthio)-3-methyl-3,7-dihydro-1H-purine-2,6-dione7-[2-HYDROXY-3-(2-METHYLPHENOXY)PROPYL]-8-(ISOPROPYLSULFANYL)-3-METHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(1-methylethyl)thio]-
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 578
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
Suppliers5 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
VITAS-BB—
IFLAB-BB[email protected]
Additional notes
DefinitionChEBI: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylthio)purine-2,6-dione is an oxopurine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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