disodium tetrahydrate [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate

• ChemBase ID: 102189
• Molecular Formular: C4H16N3Na2O9P
• Molecular Mass: 327.137841
• Monoisotopic Mass: 327.0419543
• SMILES: O.O.O.O.[Na+].[Na+].CN(CC(=O)O)C(=N)NP(=O)([O-])[O-]
• Canonical SMILES: OC(=O)CN(C(=N)NP(=O)([O-])[O-])C.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C4H10N3O5P.2Na.4H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;;;;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;;4*1H2/q;2*+1;;;;/p-2
• InChIKey: HUWYWJSJJDCZRQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium tetrahydrate [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate
• IUPAC Traditional name: disodium tetrahydrate 1-(carboxymethyl)-1-methylcarbamimidamidophosphonate; dipotassium tetrahydrate 1-(carboxymethyl)-1-methylcarbamimidamidophosphonate
• Synonyms: Creatine phosphate disodium salt tetrahydrate; Sodium creatine phosphate dibasic tetrahydrate; Phosphocreatine Disodium Salt; CREATINE PHOSPHATE DISODIUM SALT TETRAHYDRATE

Database IDs

• CAS Number: 71519-72-7; 922-32-7
• EC Number: 213-074-6
• MDL Number: MFCD00150192
• PubChem SID: 162089556; 24856872
• PubChem CID: 56828180

CALCULATED PROPERTIES

• Acid pKa: -1.0991335
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.959083
• LogD (pH = 7.4): -8.043281
• Log P: -2.2505374
• Molar Refractivity: 50.9345 cm^3
• Polarizability: 16.054533 Å^3
• Polar Surface Area: 139.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NT); 98-100%
• Impurities: ≤0.6% free creatine
• Linear Formula: Na2O3PNHC(=NH)N(CH3)CH2COOH · 4H2O

DETAILS

MP Biomedicals - 02100520

Disodium Salt
Tetrahydrate
Crystalline
Purity: 98-100%
Substrate for CPK determination. Substantially free of creatine.

Sigma Aldrich - 27920

Other Notes
Substrate for the assay of creatine kinase1