ContaminantDB: 5-Methyldihydrofolic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 07:14:39 UTC

Update Date

2016-11-09 01:21:26 UTC

Accession Number

CHEM036109

Identification

Common Name

5-Methyldihydrofolic acid

Class

Small Molecule

Description

A member of the class of dihydrofolic acids that is dihydrofolic acid carrying a methyl substituent at position 5.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid	ChEBI
5-Methyl-5,8-dihydrofolic acid	ChEBI
5-Methyldihydrofolate	ChEBI
(2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate	Generator
5-Methyl-5,8-dihydrofolate	Generator
N-[P-[[(2-aminodihydro-4-Hydroxy-5-methyl-6-pteridinyl)methyl]amino]benzoyl]- glutamic acid	HMDB

Chemical Formula

C₂₀H₂₃N₇O₆

Average Molecular Mass

457.440 g/mol

Monoisotopic Mass

457.171 g/mol

CAS Registry Number

59904-24-4

IUPAC Name

(2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

Traditional Name

(2S)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

SMILES

CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CNC2=C1C(=O)N=C(N)N2

InChI Identifier

InChI=1S/C20H23N7O6/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/h2-5,9,13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1

InChI Key

VWNDXSYYCICZGD-ZDUSSCGKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dihydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6-dihydropteroic acid/7,8-dihydropteroic acid skeleton conjugated with one or more L-glutamic acid units (or derivative thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Dihydrofolic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-3.5	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	198.48 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	127.46 m³·mol⁻¹	ChemAxon
Polarizability	46.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1444900000-3d359a64f380caa37e40	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4023390000-d0c5ce85f9ff7bf11058	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0302900000-858fd7ea200bd40564e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0924300000-3bee881ebce2cd040c1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0920000000-988f5acd079eb44b523d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0000900000-facf36af51a3d5028489	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08g0-1245900000-c9a48033185f257663cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9751300000-6fb9d636c4cfbe8bf60f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-0005900000-35330906be5be391a7f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kf-2419300000-5adaf44ea9ac5e68290f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-4931100000-229e7d53e37b00ca9412	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fu-0107900000-a6cec4ccd7a3fa222ac9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1209100000-6f8d2f3e3438b853b6f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-0913000000-f5d6b93200e0d804f12e	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum