Athanor by arbastro
download
Library

PI4P

Athanor · official

C47H84O16P2 · 967.1 g/mol

IUPAC name: [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Also called phosphatidylinositol-4-phosphate, PtdIns4P, PI(4)P, phosphoinositide

Lipids
Open in Athanor
The structure of PI4P
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Synonyms
phosphatidylinositol-4-phosphate, PtdIns4P, PI(4)P
+ 8 more

phosphoinositide, 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate, 1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate, CHEBI:77271, 2Y5, Q27146853, (2R)-1-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate

Molecular formula
C47H84O16P2
Empirical formula
C47H84O16P2
Molecular weight
967.1 g/mol
Exact mass
966.52346
CAS number
252199-06-3
PubChem CID
86289126
Canonical SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Isomeric SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46?,47?/m1/s1
InChIKey
ROKMWIUSHIHOGI-OCCGYQNWSA-N
Molfile

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

Calculated

Heavy atoms
65
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.79
H-bond donors
7
H-bond acceptors
13 computed here · PubChem 16
Rotatable bonds
40 computed here · PubChem 42
TPSA (Ų)
256
Formal charge
0
XLogP3
9.4 PubChem
Complexity
1430 PubChem
Stereocenters
7 defined, 1 undefinedCIP: C22: R · P25: undefined · C29: R · C30: R · C32: S · C34: R · C40: R · C42: R
Double-bond geometry
C50=C51: Z · C53=C54: Z · C56=C57: Z · C59=C60: Z

Elemental analysis

  • C58.37%
  • H8.76%
  • O26.47%
  • P6.41%

Isotope pattern

100%966.52452%967.52717%968.5304.0%969.533970.535971.538

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
9.29 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-9.05 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
5.28 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 967.12
  • log P ≤ 5 (Crippen): 9.29
  • H-bond donors ≤ 5: 7
  • H-bond acceptors ≤ 10: 13

Breaks 4 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.

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.