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5-Methyltetrahydrofolate

Athanor · official

C20H25N7O6 · 459.5 g/mol

IUPAC name: (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

Also called 5-MTHF, levomefolic acid, methylfolate, active folate

Vitamins
Open in Athanor
The structure of 5-Methyltetrahydrofolate
Drawn from its SMILES with RDKit
Harmful or irritantWarningMay cause an allergic skin reaction

Names and identifiers

IUPAC name
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Synonyms
5-MTHF, levomefolic acid, methylfolate
+ 39 more

active folate, 5-METHYLTETRAHYDROFOLIC ACID, Prefolic A, N-methyltetrahydrofolic acid, n5-methyltetrahydrofolate, TYK22LML8F, n5-methyltetrahydrofolic acid, n-methyltetrahydrofolate, N5-Methyltetrahydropteroylglutamate, DTXCID9028253, 5-methyltetrahydropteroylglutamic acid, 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID, (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid, 5-methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid, 5-methyl-THF, DTXSID4048278, (2S)-2-((4-((2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino)benzoyl)amino)pentanedioic acid, RefChem:57042, (2R)-2-((4-(((2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)phenyl)formamido)pentanedioic acid, 603-809-2, CHEBI:15641, N-(4-((((6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamic acid, Methyl folate, (2S)-2-(4-(((2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid, UNII-TYK22LML8F, MFCD00900533, 5-Methyl THF, 5-Methyltetrahydropteroyl monoglutamate, AS-77480, 5-METHYLTETRAHYDROFOLIC ACID [DSC], CS-0059429, N5-Methyl-tetrahydrofolic acid, 5-Methyltetrahydropteroylglutamate, C20H25N7O6, (4-(((2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzoyl)-L-glutamic acid, L-Glutamic acid, N-(4-(((2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-, 5-Methyl terahydrofolic acid, CH3-FH4, N(sup 5)-Methyltetrahydrofolate

Molecular formula
C20H25N7O6
Empirical formula
C20H25N7O6
Molecular weight
459.5 g/mol
Exact mass
459.18663
CAS number
134-35-0
PubChem CID
135415868
Canonical SMILES
CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Isomeric SMILES
CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H25N7O6/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)/t12?,13-/m0/s1
InChIKey
ZNOVTXRBGFNYRX-ABLWVSNPSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
33
Rings
3
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.35
H-bond donors
7
H-bond acceptors
9 computed here · PubChem 10
Rotatable bonds
9
TPSA (Ų)
202.8 computed here · PubChem 198
Formal charge
0
XLogP3
-0.5 PubChem
Complexity
865 PubChem
Stereocenters
1 defined, 1 undefinedCIP: C7: undefined · C17: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C52.28%
  • H5.48%
  • N21.34%
  • O20.89%

Isotope pattern

100%459.18725%460.1894.2%461.192462.194

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-0.26 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.2 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.52 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 459.46
  • log P ≤ 5 (Crippen): -0.26
  • H-bond donors ≤ 5: 7
  • H-bond acceptors ≤ 10: 9

Breaks 1 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 6 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H317May cause an allergic skin reaction (83.3% of reports)

Precautionary statements: P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.
  • [1] European Chemicals Agency (ECHA) · 6 reports · WarningH317

Safety data sheets on the supplier’s page: Ambeed, Smolecule, Biosynth.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.