2-(1-methyl-3-phosphonocarbamimidamido)acetic acid; bis(2-amino-2-(hydroxymethyl)propane-1,3-diol)

• ChemBase ID: 153367
• Molecular Formular: C12H32N5O11P
• Molecular Mass: 453.383141
• Monoisotopic Mass: 453.1835935
• SMILES: CN(CC(=O)O)C(=N)NP(=O)(O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O
• Canonical SMILES: OC(=O)CN(C(=N)NP(=O)(O)O)C.OCC(CO)(CO)N.OCC(CO)(CO)N
• InChI: InChI=1S/C4H10N3O5P.2C4H11NO3/c1-7(2-3(8)9)4(5)6-13(10,11)12;2*5-4(1-6,2-7)3-8/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);2*6-8H,1-3,5H2
• InChIKey: UPPBKCOGWJTQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-3-phosphonocarbamimidamido)acetic acid; bis(2-amino-2-(hydroxymethyl)propane-1,3-diol)
• IUPAC Traditional name: (1-methyl-3-phosphonocarbamimidamido)acetic acid; bis(tris buffer)
• Synonyms: Creatine phosphate di(tris) salt; N-(Imino[phosphonoamino]methyl)-N-methylglycine; Phosphocreatine di(tris) salt; N-(亚氨基[膦氨基]甲基)-N-甲基甘氨酸; 磷酸肌酸 二(三羟甲基氨基甲烷) 盐

Database IDs

• CAS Number: 108321-17-1
• MDL Number: MFCD00069590
• PubChem SID: 162247506
• PubChem CID: 9601327

CALCULATED PROPERTIES

• Acid pKa: -1.0991335
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.959083
• LogD (pH = 7.4): -8.043281
• Log P: -2.2505374
• Molar Refractivity: 53.1779 cm^3
• Polarizability: 16.448284 Å^3
• Polar Surface Area: 133.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~98%; ~98% (enzymatic)
• Cation Traces: Na: <0.1%
• Empirical Formula (Hill Notation): C4H10N3O5P · 2C4H11NO3

DETAILS

Sigma Aldrich - P1937

Application
For use in systems where alkali metal ions are undesirable.
Biochem/physiol Actions
High-energy phosphate reservoir in vertebrate and some invertebrate muscle; provides phosphate for ADP-ATP conversion. As a non-oxidative reservoir of high-energy phosphate, phosphocreatine protects against anoxic and ischemic damage to brain neurons.1

Sigma Aldrich - P4635

Application
For use in systems where alkali metal ions are undesirable.
Biochem/physiol Actions
High-energy phosphate reservoir in vertebrate and some invertebrate muscle; provides phosphate for ADP-ATP conversion. As a non-oxidative reservoir of high-energy phosphate, phosphocreatine protects against anoxic and ischemic damage to brain neurons.1