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

• ChemBase ID: 106127
• Molecular Formular: C4H8N3Na2O5P
• Molecular Mass: 255.076721
• Monoisotopic Mass: 254.99969556
• SMILES: [Na+].[Na+].CN(CC(=O)O)C(=N)NP(=O)([O-])[O-]
• Canonical SMILES: OC(=O)CN(C(=N)NP(=O)([O-])[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C4H10N3O5P.2Na/c1-7(2-3(8)9)4(5)6-13(10,11)12;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;2*+1/p-2
• InChIKey: RNTXMYSPASRLFT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate
• IUPAC Traditional name: dipotassium 1-(carboxymethyl)-1-methylcarbamimidamidophosphonate
• Synonyms: CREATINE PHOSPHATE DISODIUM

Database IDs

• CAS Number: 922-32-7
• EC Number: 213-074-6
• PubChem SID: 162092910
• PubChem CID: 9571077

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

• Storage Condition: 0°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02199235

99%