Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Creatine Phosphate

Graphical representations:

Creatine phosphate image

View large 3D structure

Molecular Formula: C4 H10 N3 O5 P

Natural Isotopic Abundance Mass: 211.1130610000

Mono-Isotopic Molecular Masses:

  • C12N14: 211.035806957
  • C13N14: 215.049226308
  • C12N15: 214.026911637
  • C13N15: 218.0403309879

InChI String: 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)

isomeric and canonical SMILES: CN(CC(=O)O)C(=NP(=O)(O)O)N

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

2-[(amino-phosphonoimino-methyl)-methyl-amino]acetic acid

IUPAC systematic
2-[methyl-(N'-phosphonocarbamimidoyl)amino]ethanoic acid

PubChem Substance (SID):   111677719   149112   5359
PubChem Compound (CID):   587
KEGG: Compound ID   C02305
CAS Registry IDs:   67-07-2   922-32-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 17287   EINECS 200-643-9

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,