8-(3,5-Dimethyl-pyrazol-1-yl)-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-3,7-dihydro-purine-2,6-dione
Basic information
- CAS
304871-37-2- Standard SMILES
Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)COc2ccccc2)n1- InChIKey
VWKXRADRCYQFAQ-UHFFFAOYSA-N- Molecular formula
- C20H22N6O4
- Average molar mass
- 410.4 g/mol
- Monoisotopic mass
- 410.1702532
Names & identifiers
- Preferred name
- 8-(3,5-Dimethyl-pyrazol-1-yl)-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-3,7-dihydro-purine-2,6-dione
- IUPAC
- 8-(3,5-dimethylpyrazol-1-yl)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
- English name
- 8-(3,5-dimethylpyrazol-1-yl)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
- Molecular formula
- C20H22N6O4
- Molecular weight
- 410.43
Names & synonyms
SMR0000091568-(3,5-Dimethyl-pyrazol-1-yl)-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-3,7-dihydro-purine-2,6-dioneOprea1_826745Oprea1_848792MLS000026998MLS002536794CHEMBL2143213HMS2305L08STK017642AKOS000578622AKOS022082422ST50003452
Show more names
8-(3,5-dimethylpyrazol-1-yl)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione1H-Purine-2,6-dione, 8-(3,5-dimethyl-1H-pyrazol-1-yl)-3,7-dihydro-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-
AB00396488-088-(3,5-dimethyl-1H-pyrazol-1-yl)-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-1H-purine-2,6(3H,7H)-dione8-(3,5-dimethyl-1H-pyrazol-1-yl)-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione8-(3,5-DIMETHYL-PYRAZOL-1-YL)-7-(2-HO-3-PHENOXY-PR)-3-ME-3,7-2H-PURINE-2,6-DIONE8-(3,5-dimethylpyrazolyl)-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-1,3,7-trihydr opurine-2,6-dione
Database identifiers
- CAS
304871-37-2
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 645
Physicochemical properties
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 9.37 · 9.37±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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