ChemFOnt: Showing chemical card for 5-Methyl-THF (CFc000042834)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:33 UTC

Chemfont ID

CFc000042834

Molecule Identification

Common Name

5-Methyl-THF

Definition

5-Methyl-THF is classified as a member of the Tetrahydrofolic acids. Tetrahydrofolic acids are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit. 5-Methyl-THF is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Disodium 4-carboxy-4-[(4-{[(2-imino-5-methyl-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid	Generator

Chemical Formula

C₂₀H₂₃N₇Na₂O₆

Average Molecular Weight

503.427

Monoisotopic Molecular Weight

503.15052005

IUPAC Name

disodium 4-carboxy-4-[(4-{[(2-imino-5-methyl-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoate

Traditional Name

disodium 4-carboxy-4-[(4-{[(2-imino-5-methyl-4-oxido-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoate

CAS Registry Number

Not Available

SMILES

[Na+].[Na+].CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC([O-])=O)C(O)=O)CNC2=C1C([O-])=NC(=N)N2

InChI Identifier

InChI=1S/C20H25N7O6.2Na/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);;/q;2*+1/p-2

InChI Key

KKIWVYLOTHCGRV-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids

Alternative Parents

Substituents

Tetrahydrofolic acid
Glutamic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Carboxylic acid salt
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Azacycle
Secondary amine
Organic alkali metal salt
Amine
Organic sodium salt
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Primary amine
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic salt
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062422)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-3.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	5.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	205.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.08 m³·mol⁻¹	ChemAxon
Polarizability	45.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0062422

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

40114

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Methyl-THF (CFc000042834)

MOL for CFc000042834 (5-Methyl-THF)

3D MOL for CFc000042834 (5-Methyl-THF)

3D SDF for CFc000042834 (5-Methyl-THF)

3D-SDF for CFc000042834 (5-Methyl-THF)

PDB for CFc000042834 (5-Methyl-THF)

3D PDB for CFc000042834 (5-Methyl-THF)

SMILES for CFc000042834 (5-Methyl-THF)

INCHI for CFc000042834 (5-Methyl-THF)

Structure for CFc000042834 (5-Methyl-THF)

3D Structure for CFc000042834 (5-Methyl-THF)