2-[(E)-1-methyl-2-phosphonocarbamimidamido]acetic acid

• ChemBase ID: 128951
• Molecular Formular: C4H10N3O5P
• Molecular Mass: 211.113061
• Monoisotopic Mass: 211.03580707
• SMILES: OC(=O)CN(C)/C(=N/P(=O)(O)O)/N
• Canonical SMILES: OC(=O)CN(/C(=N/P(=O)(O)O)/N)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-1-methyl-2-phosphonocarbamimidamido]acetic acid
• IUPAC Traditional name: phosphocreatine
• Synonyms: Creatine phosphate; phosphorylcreatine; creatine-P; phosphagen; fosfocreatine; Phosphocreatine

Database IDs

• CAS Number: 67-07-2
• EC Number: 200-643-9
• PubChem SID: 162223253
• PubChem CID: 9548602; 587
• ATC CODE: C01EB06
• Unique Ingredient Identifier: 020IUV4N33
• Wikipedia Title: Phosphocreatine

CALCULATED PROPERTIES

• Acid pKa: -4.3285427
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.2055364
• LogD (pH = 7.4): -8.350739
• Log P: -3.1884842
• Molar Refractivity: 42.6851 cm^3
• Polarizability: 16.293972 Å^3
• Polar Surface Area: 136.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true