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Tetrahydrofolic acid

Athanor · official

C19H23N7O6 · 445.4 g/mol

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

Also called THF, tetrahydrofolate, folate cofactor, vitamin B9

Vitamins
Open in Athanor
The structure of Tetrahydrofolic acid
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
Synonyms
THF, tetrahydrofolate, folate cofactor
+ 19 more

vitamin B9, 6R-Tetrahydrofolic acid, (2S)-2-((4-(((6R)(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)phenyl)formamido)pentanedioic acid, (2S)-2-[(4-{[(6R)(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid, RefChem:1074234, (6R)-tetrahydrofolic acid, CHEMBL2074655, [6r]-tetrahydrofolic acid, (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid, N-[4-({[(6r)-2-Amino-4-Oxo-3,4,5,6,7,8-Hexahydropteridin-6-Yl]methyl}amino)benzoyl]-L-Glutamic Acid, SCHEMBL8031, SCHEMBL29435894, SCHEMBL29870853, CHEBI:166569, MSTNYGQPCMXVAQ-NEPJUHHUSA-N, BDBM50391006, (2S,6R)-5,6,7,8-tetrahydrofolic acid, NS00041901, Q27452575

Molecular formula
C19H23N7O6
Empirical formula
C19H23N7O6
Molecular weight
445.4 g/mol
Exact mass
445.17098
CAS number
135-16-0
PubChem CID
135415876
Canonical SMILES
C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Isomeric SMILES
C1[C@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12+/m1/s1
InChIKey
MSTNYGQPCMXVAQ-NEPJUHHUSA-N
Molfile

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

Calculated

Heavy atoms
32
Rings
3
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.32
H-bond donors
8
H-bond acceptors
9 computed here · PubChem 10
Rotatable bonds
9
TPSA (Ų)
211.6 computed here · PubChem 207
Formal charge
0
XLogP3
-0.6 PubChem
Complexity
834 PubChem
Stereocenters
2 definedCIP: C7: R · 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

  • C51.23%
  • H5.20%
  • N22.01%
  • O21.55%

Isotope pattern

100%445.17124%446.1743.9%447.176448.178

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
-0.28 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.11 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.61 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 445.44
  • log P ≤ 5 (Crippen): -0.28
  • H-bond donors ≤ 5: 8
  • 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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Finetech Industry Limited, Mcule, EvitaChem.

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

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.