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Record Information
Version	2.0
Creation Date	2015-06-04 15:14:44 -0600
Update Date	2015-08-05 16:22:04 -0600
Secondary Accession Numbers	ECMDB23775
Identification
Name:	3-Amino-2-oxopropyl phosphate
Description	A oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xab146238> Close
Synonyms:	1-amino-3-(Phosphohydroxy)propan-2-one 3-amino-2-Oxopropyl phosphoric acid
Chemical Formula:	C3H8NO5P
Weight:	Average: 169.073 Monoisotopic: 169.01400936
InChI Key:	HIQNVODXENYOFK-UHFFFAOYSA-N
InChI:	InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)
CAS number:	Not Available
IUPAC Name:	(3-amino-2-oxopropoxy)phosphonic acid
Traditional IUPAC Name:	3-amino-2-oxopropyl phosphate
SMILES:	NCC(=O)COP(O)(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Sub Class	Phosphate esters
Direct Parent	Monoalkyl phosphates
Alternative Parents	Monosaccharides Alpha-amino ketones Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
Substituents	Monoalkyl phosphate Monosaccharide Alpha-aminoketone Ketone Organic nitrogen compound Hydrocarbon derivative Organic oxide Primary amine Organooxygen compound Organonitrogen compound Organopnictogen compound Primary aliphatic amine Organic oxygen compound Carbonyl group Amine Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	oxoalkyl phosphate (CHEBI:1449 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 20.1 g/L ALOGPS logP -2 ALOGPS logP -2.8 ChemAxon logS -0.92 ALOGPS pKa (Strongest Acidic) 1.21 ChemAxon pKa (Strongest Basic) 7.77 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 109.85 Ų ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 32.13 m³·mol⁻¹ ChemAxon Polarizability 13.09 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	3-Amino-2-oxopropyl phosphate + 1-Deoxy-D-xylulose 5-phosphate + 3-Amino-2-oxopropyl phosphate <> Pyridoxine 5'-phosphate + Phosphate +2 Water NAD + 2-Amino-3-oxo-4-phosphonooxybutyrate + O-Phospho-4-hydroxy-L-threonine <> 3-Amino-2-oxopropyl phosphate + Carbon dioxide + NADH + Hydrogen ion 3 3-Amino-2-oxopropyl phosphate + 1-Deoxy-D-xylulose 5-phosphate <> Pyridoxine 5'-phosphate + Phosphate +2 Water
SMPDB Pathways:	Not Available
KEGG Pathways:	Metabolic pathways eco01100 Vitamin B6 metabolism ec00750
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00di-8900000000-e0c3aae72ca8ba2c5080 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0fk9-9500000000-ca55a5d6b4d06ccd5723 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0udj-9000000000-e578fe94e7351c0eb62a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-016r-6900000000-e9bf34bde67a384f8eb8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9000000000-4700ee64e2598cacaba6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9000000000-cf3dae7b83bf4f8ea20b View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 1449 HMDB ID Not Available Pubchem Compound ID 5 Kegg ID C11638 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

Enzymes