magnesium(2+) ion [(2R,5S)-5-(hydrogen phosphonatooxy)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate

• ChemBase ID: 119655
• Molecular Formular: C5H10MgO12P2
• Molecular Mass: 348.378222
• Monoisotopic Mass: 347.94979072
• SMILES: [C@@]1(C(C([C@H](O1)COP(=O)([O-])O)O)O)(OP(=O)([O-])O)O.[Mg+2]
• Canonical SMILES: OC1[C@@H](COP(=O)(O)[O-])O[C@](C1O)(O)OP(=O)(O)[O-].[Mg+2]
• InChI: InChI=1S/C5H12O12P2.Mg/c6-3-2(1-15-18(9,10)11)16-5(8,4(3)7)17-19(12,13)14;/h2-4,6-8H,1H2,(H2,9,10,11)(H2,12,13,14);/q;+2/p-2/t2-,3?,4?,5+;/m1./s1
• InChIKey: QQTYMUKUOALGDH-CTTUYTEGSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion [(2R,5S)-5-(hydrogen phosphonatooxy)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
• IUPAC Traditional name: magnesium(2+) ion [(2R,5S)-5-(hydrogen phosphonatooxy)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
• Synonyms: magnesium(2+) ion (2S,5R)-5-[(hydrogen phosphonatooxy)methyl]-2,3,4-trihydroxyoxolan-2-yl hydrogen phosphate

Database IDs

• PubChem SID: 162107715
• PubChem CID: 16394635

CALCULATED PROPERTIES

• Acid pKa: 0.7793409
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -7.849497
• LogD (pH = 7.4): -10.196785
• Log P: -2.9310927
• Molar Refractivity: 51.8131 cm^3
• Polarizability: 22.47744 Å^3
• Polar Surface Area: 209.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Mg++; Mg2+
• Classification: Derivatives & analogs of Natural Compounds