P. aeruginosa Metabolome Database: 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine (PAMDB001880)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB001880

Identification

Name:

2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine

Description:

2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine is a member of the chemical class known as Pterins and Derivatives. These are polycyclic aromatic compounds containing a pterin moeity, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine is invovled in Folate biosynthesis. (KEGG)

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine
2-Amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol
HMeDHP

Chemical Formula:

C₇H₉N₅O₂

Average Molecular Weight:

195.1787

Monoisotopic Molecular Weight:

195.075624557

InChI Key:

CQQNNQTXUGLUEV-UHFFFAOYSA-N

InChI:

InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)

CAS number:

3672-03-5

IUPAC Name:

2-amino-6-(hydroxymethyl)-3,4,7,8-tetrahydropteridin-4-one

Traditional IUPAC Name:

2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one

SMILES:

NC1=NC2=C(N=C(CO)CN2)C(=O)N1

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Pterins and derivatives

Alternative Parents

Substituents

Pterin
Secondary aliphatic/aromatic amine
Pyrimidone
Imidolactam
Pyrimidine
Primary aromatic amine
Heteroaromatic compound
Vinylogous amide
Lactam
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydropterin (CHEBI:17083 )
a small molecule (AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	2.47 mg/mL	ALOGPS
logP	-1.7	ALOGPS
logP	-1.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.1 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.86 m³·mol^-1	ChemAxon
Polarizability	18.4 Å³	ChemAxon
Number of Rings	2	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:

Pathways:

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-9f8713d042cc448282c0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-443afedc044efb6836ef	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-2900000000-143274abf0f8afadfb00	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-7d20bbe8055a463789f9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01r6-1900000000-56b39cb20c728828c72a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-32e7a15f26d685ec66bc	View in MoNA

References

References:

van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	17083
HMDB ID	Not Available
Pubchem Compound ID	218
Kegg ID	C01300
ChemSpider ID	213
Wikipedia ID	Not Available
BioCyc ID	Not Available
Ligand Expo	PH2

2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine (PAMDB001880)

Structure for 2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine (PAMDB001880)