ChemFOnt: Showing chemical card for [(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid (CFc000135697)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:47 UTC

Chemfont ID

CFc000135697

Molecule Identification

Common Name

[(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid

Definition

[(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid belongs to the class of organic compounds known as organic phosphoramides. These are organic compounds containing the phosphoric acid amide functional group. Based on a literature review very few articles have been published on [(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2,3-Dihydroxypropyl)(2-oxoethyl)amino]phosphonate	Generator

Chemical Formula

C₅H₁₂NO₆P

Average Molecular Weight

213.126

Monoisotopic Molecular Weight

213.040224108

IUPAC Name

[(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid

Traditional Name

(2,3-dihydroxypropyl)(2-oxoethyl)aminophosphonic acid

CAS Registry Number

Not Available

SMILES

OCC(O)CN(CC=O)P(O)(O)=O

InChI Identifier

InChI=1S/C5H12NO6P/c7-2-1-6(13(10,11)12)3-5(9)4-8/h2,5,8-9H,1,3-4H2,(H2,10,11,12)

InChI Key

ZGZDXGVQIJITIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic phosphoramides. These are organic compounds containing the phosphoric acid amide functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Organic phosphoramides

Direct Parent

Organic phosphoramides

Alternative Parents

Substituents

Organic phosphoric acid amide
Secondary alcohol
1,2-diol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	28.8 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.1	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.39 m³·mol⁻¹	ChemAxon
Polarizability	17.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0155289

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid (CFc000135697)

MOL for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)

3D MOL for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)

3D SDF for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)

3D-SDF for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)

PDB for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)

3D PDB for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)

SMILES for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)

INCHI for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)

Structure for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)

3D Structure for CFc000135697 ([(2,3-dihydroxypropyl)(2-oxoethyl)amino]phosphonic acid)