1,5-Dihydroxy-3,6-bis(2-methylpropyl)-4-oxo-4lambda~5~-pyrazin-2(1H)-one

Details

• Internal ID: 4d6c2403-58d4-4765-a5a0-0d08703456ac
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazinium compounds
• IUPAC Name: 1,5-dihydroxy-3,6-bis(2-methylpropyl)-4-oxidopyrazin-4-ium-2-one
• InChI: InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,15,17H,5-6H2,1-4H3
• InChI Key: BUHPPQFOKKRDPX-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O₄
• Molecular Weight: 256.30 g/mol
• Exact Mass: 256.14230712 g/mol
• Topological Polar Surface Area (TPSA): 89.50 Ų
• XlogP: 0.50

Synonyms

• 957-86-8
• 2,5-Diisobutyl-3,6-dihydroxy-pyrazine-1,4-dioxide
• 1,5-dihydroxy-3,6-bis(2-methylpropyl)-4-oxidopyrazin-4-ium-2-one
• 2,5-Pyrazinediol, 3,6-bis(2-methylpropyl)-, 1,4-dioxide
• 3,6-diisobutylpyrazine-2,5-diol 1,4-dioxide
• CHEBI:71599
• HY-N10473
• CS-0535026
• C20515
• 2,5-Dihydroxy-3,6-bis(2-methylpropyl)pyrazine bis-N-oxide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.26%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	86.61%	89.63%
CHEMBL4072	P07858	Cathepsin B	85.72%	93.67%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.66%	95.34%
CHEMBL321	P14780	Matrix metalloproteinase 9	83.17%	92.12%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.86%	93.40%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.30%	91.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3083664
• LOTUS: LTS0202733
• wikiData: Q105101588