Showing Compound 4-amino-2-methyl-5-diphosphomethylpyrimidine (FDB030484)

Record Information

Version

1.0

Creation date

2015-05-07 19:21:05 UTC

Update date

2019-11-26 03:21:45 UTC

Primary ID

FDB030484

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-amino-2-methyl-5-diphosphomethylpyrimidine

Description

2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate, also known as hmp-pp or 4-amino-5-hydroxymethyl-2-methylpyrimidine-pp, is a member of the class of compounds known as organic pyrophosphates. Organic pyrophosphates are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O. 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate can be found in a number of food items such as purple laver, japanese pumpkin, parsnip, and cloves, which makes 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate a potential biomarker for the consumption of these food products. 2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate may be a unique E.coli metabolite.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	12.2 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-2.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	12.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	170.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.33 m³·mol⁻¹	ChemAxon
Polarizability	22.61 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

C6H8N3O7P2

IUPAC name

{[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl phosphonato]oxy}phosphonate

InChI Identifier

InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3

InChI Key

AGQJQCFEPUVXNK-UHFFFAOYSA-K

Isomeric SMILES

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

Average Molecular Weight

296.093

Monoisotopic Molecular Weight

295.985394345

Classification

Description

Belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic pyrophosphates

Direct Parent

Organic pyrophosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:57841 )
a small molecule (AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

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

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Food	Content Range	Average	Reference

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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-diphosphomethylpyrimidine (FDB030484)

Structure for FDB030484 (4-amino-2-methyl-5-diphosphomethylpyrimidine)