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Pyridoxal 5'-phosphate

Athanor · official

C8H10NO6P · 247.14 g/mol

IUPAC name: (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

Also called PLP, vitamin B6, transaminase cofactor

Vitamins
Open in Athanor
The structure of Pyridoxal 5'-phosphate
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses serious eye irritation

Names and identifiers

IUPAC name
(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
Synonyms
PLP, vitamin B6, transaminase cofactor
+ 38 more

pyridoxal phosphate, Codecarboxylase, pyridoxal 5-phosphate, Pyromijin, Vitazechs, (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Pyridoxyl phosphate, Pyridoxal P, Pidopidon, Biosechs, Hairoxal, Himitan, Pyridoxal-5'-phosphate, Hiadelon, Pydoxal, Phosphopyridoxal, Sechvitan, Piodel, Apolon B6, pyridoxal-P, Vitahexin P, Hexermin P, Phosphopyridoxal coenzyme, Coenzyme B6, Pyridoxal monophosphate, Pyridoxaldehyde phosphate, Apolon B(sub 6), pyridoxal-5P, Pyridoxal 5-monophosphoric acid ester, Pyridoxal phosphate anhydrous, Pyridoxal 5 Phosphate, 3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde, 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-, 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate, NSC-82388, F06SGE49M6, DTXSID4048351, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde

Molecular formula
C8H10NO6P
Empirical formula
C8H10NO6P
Molecular weight
247.14 g/mol
Exact mass
247.02457
CAS number
54-47-7
PubChem CID
1051
Canonical SMILES
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O
Isomeric SMILES
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O
InChI
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKey
NGVDGCNFYWLIFO-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms
16
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.25
H-bond donors
3
H-bond acceptors
5 computed here · PubChem 7
Rotatable bonds
4
TPSA (Ų)
117
Formal charge
0
XLogP3
-1.1 PubChem
Complexity
292 PubChem
Stereocenters
None
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

  • C38.88%
  • H4.08%
  • N5.67%
  • O38.84%
  • P12.53%

Isotope pattern

100%247.0259.4%248.0281.6%249.029250.032

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
0.52 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.71 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.98 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 247.14
  • log P ≤ 5 (Crippen): 0.52
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 5

Passes all 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
  • H319Causes serious eye irritation (33.3% of reports)

Precautionary statements: P264+P265, P280, P305+P351+P338, P337+P317

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 66.7% (4 of 6) of all reports.
  • [1] European Chemicals Agency (ECHA) · 6 reports · WarningH319

Safety data sheets on the supplier’s page: Pi Chemicals, Enamine, Hunan Huateng Pharmaceutical Co., Ltd..

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

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

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. [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  5. [5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  7. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  8. ·Literature on PubChem

Data last updated 2026-10-14.