Athanor by arbastro
download
Library

Phosphocreatine

Athanor · official

C4H10N3O5P · 211.11 g/mol

IUPAC name: 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid

Also called creatine phosphate, PCr, phosphagen

Metabolites
Open in Athanor
The structure of Phosphocreatine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid
Synonyms
creatine phosphate, PCr, phosphagen
+ 17 more

Creatine Phosphate (Phosphocreatine), >85%, N-methyl-N-(N-phosphonocarbamimidoyl)glycine, 2-(3-methyl-1-phosphonocarbamimidamido)acetic acid, 2-(1-Methyl-3-phosphonoguanidino)acetic acid, C4H10N3O5P, Creatinephosphate, MFCD00152044, Creatine phosphate; Creatinephosphoric acid, SCHEMBL65424, SCHEMBL65425, SCHEMBL2124030, SCHEMBL24116748, Creatine Phosphate; Phosphocreatine, FC149077, NS00041187, H57884, Q1984607

Molecular formula
C4H10N3O5P
Empirical formula
C4H10N3O5P
Molecular weight
211.11 g/mol
Exact mass
211.03581
CAS number
67-07-2
PubChem CID
587
Canonical SMILES
CN(CC(=O)O)C(=NP(=O)(O)O)N
Isomeric SMILES
CN(CC(=O)O)C(=NP(=O)(O)O)N
InChI
InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
InChIKey
DRBBFCLWYRJSJZ-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms
13
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
5 computed here · PubChem 4
H-bond acceptors
3 computed here · PubChem 6
Rotatable bonds
3 computed here · PubChem 4
TPSA (Ų)
134 computed here · PubChem 136
Formal charge
0
XLogP3
-2.6 PubChem
Complexity
271 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

  • C22.76%
  • H4.77%
  • N19.90%
  • O37.89%
  • P14.67%

Isotope pattern

100%211.0365.7%212.0381.2%213.040

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
-1.38 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.08 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.46 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 211.11
  • log P ≤ 5 (Crippen): -1.38
  • H-bond donors ≤ 5: 5
  • H-bond acceptors ≤ 10: 3

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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Sinfoo Biotech, SynHet - Synthetic Heterocycles, Angene Chemical.

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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  4. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  5. ·Literature on PubChem

Data last updated 2026-10-14.