Showing Compound 4-amino-2-methyl-5-phosphomethylpyrimidine (FDB030485)

Record Information

Version

1.0

Creation date

2015-05-07 19:21:11 UTC

Update date

2019-11-26 03:21:45 UTC

Primary ID

FDB030485

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-amino-2-methyl-5-phosphomethylpyrimidine

Description

4-amino-2-methyl-5-phosphomethylpyrimidine, also known as hmp-P, belongs to aminopyrimidines and derivatives class of compounds. Those are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 4-amino-2-methyl-5-phosphomethylpyrimidine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 4-amino-2-methyl-5-phosphomethylpyrimidine can be found in a number of food items such as chives, chestnut, common hazelnut, and lupine, which makes 4-amino-2-methyl-5-phosphomethylpyrimidine a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine	ChEBI
4-Amino-2-methyl-5-phosphonatooxymethylpyrimidine	ChEBI
4-Amino-2-methyl-5-phosphonatooxymethylpyrimidine dianion	ChEBI
4-amino-2-Methyl-5-(phosphonooxymethyl)pyrimidine	ChEBI

Predicted Properties

Property	Value	Source
Water Solubility	6.32 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.62	ChemAxon
pKa (Strongest Basic)	12.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.58 m³·mol⁻¹	ChemAxon
Polarizability	18.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H8N3O4P

IUPAC name

(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl phosphate

InChI Identifier

InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2

InChI Key

PKYFHKIYHBRTPI-UHFFFAOYSA-L

Isomeric SMILES

CC1=NC=C(COP([O-])([O-])=O)C(=N)N1

Average Molecular Weight

217.122

Monoisotopic Molecular Weight

217.026339907

Classification

Description

Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Aminopyrimidines and derivatives

Alternative Parents

Substituents

Aminopyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Azacycle
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:58354 )
a small molecule (AMINO-HYDROXYMETHYL-METHYL-PYR-P )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 4-amino-2-methyl-5-phosphomethylpyrimidine (FDB030485)

Structure for FDB030485 (4-amino-2-methyl-5-phosphomethylpyrimidine)