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

• ChemBase ID: 131368
• Molecular Formular: C4H10N3Na2O6P
• Molecular Mass: 273.092001
• Monoisotopic Mass: 273.01026025
• SMILES: CN(CC(=O)O)C(=N)NP(=O)([O-])[O-].O.[Na+].[Na+]
• Canonical SMILES: OC(=O)CN(C(=N)NP(=O)([O-])[O-])C.O.[Na+].[Na+]
• InChI: InChI=1S/C4H10N3O5P.2Na.H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;;1H2/q;2*+1;/p-2
• InChIKey: KZVYPOKBYRXZKS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate
• IUPAC Traditional name: disodium hydrate 1-(carboxymethyl)-1-methylcarbamimidamidophosphonate
• Synonyms: Phosphocreatine disodium salt hydrate; N-(亚氨基[膦氨基]甲基)-N-甲基甘氨酸; 磷酸肌酸 二钠盐 水合物

Database IDs

• CAS Number: 19333-65-4
• EC Number: 213-074-6
• MDL Number: MFCD00150191
• PubChem SID: 162225646; 24898895
• PubChem CID: 43835030

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

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: ≥97%
• Impurities: ≤0.02% free creatine

DETAILS

Sigma Aldrich - P7936

Biochem/physiol Actions
脊椎动物和一些无脊椎动物肌肉中的高能磷酸贮存器；为 ADP-ATP 转化提供磷酸。
包装
10 mg in autosmp vl
Preparation Note
酶法制备。
Application
Phosphocreatine disodium salt hydrate has been used to study nasopharyngeal carcinoma cells and induced temporary cardiac arrest. Phosphocreatine disodium salt hydrate has also been used in a study to determine the effects of adenosine A(2A) receptor modulation in the nucleus accumbens on cocaine seeking in rats.

Sigma Aldrich - P6502

Biochem/physiol Actions
脊椎动物和一些无脊椎动物肌肉中的高能磷酸贮存器；为 ADP-ATP 转化提供磷酸。