3-(Imidazol-4-yl)-2-oxopropyl phosphate

Details

• Internal ID: 0bf4d540-50e4-494f-8136-52b162536a07
• Taxonomy: Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Alkyl phosphates > Monoalkyl phosphates
• IUPAC Name: [3-(1H-imidazol-5-yl)-2-oxopropyl] dihydrogen phosphate
• SMILES (Canonical): C1=C(NC=N1)CC(=O)COP(=O)(O)O
• SMILES (Isomeric): C1=C(NC=N1)CC(=O)COP(=O)(O)O
• InChI: InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)
• InChI Key: YCFFMSOLUMRAMD-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉N₂O₅P
• Molecular Weight: 220.12 g/mol
• Exact Mass: 220.02490839 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -2.00

Synonyms

• Imidazole-acetol phosphate
• 3-(imidazol-4-yl)-2-oxopropyl phosphate
• 3-(1h-imidazol-5-yl)-2-oxopropyl dihydrogen phosphate
• imidazole acetol-phosphate
• 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate
• 99979-59-6
• imidazole acetol-P
• 3-(1H-imidazol-4-yl)-2-oxopropyl dihydrogen phosphate
• VSR6VJ2DT6
• SCHEMBL379960
• CHEBI:16426
• 3-(4-imidazolyl)-2-oxopropanol phosphate
• C01267
• [3-(1H-imidazol-4-yl)-2-oxopropoxy]phosphonic acid
• 1-(1H-imidazol-4-yl)-3-(phosphonooxy)-2-propanone
• 1-(1H-Imidazol-5-yl)-3-(phosphonooxy)-2-propanone
• Q27101897
• 2-propanone, 1-(1H-imidazol-4-yl)-3-(phosphonooxy)-
• 2-Propanone, 1-(1H-imidazol-5-yl)-3-(phosphonooxy)-
• [3-(3H-imidazol-4-yl)-2-oxopropyl] dihydrogen phosphate
• 2-Propanone, 1-hydroxy-3-(imidazol-4-yl)-, 1-phosphate
• 2-Propanone, 1-hydroxy-3-(imidazol-4-yl)-, 1-phosphate (6CI)
• (3-(1H-IMIDAZOL-5-YL)-2-OXIDANYLIDENE-PROPYL) DIHYDROGEN PHOSPHATE

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	92.04%	98.59%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.00%	81.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.74%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.82%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.91%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.39%	93.03%

Plants that contains it

• Arabidopsis thaliana
• Solanum lycopersicum

Cross-Links

• PubChem: 792
• LOTUS: LTS0137702
• wikiData: Q27101897