(6R,7S)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2λ5,4λ5-trioxadiphosphocane-2,4-dione

• ChemBase ID: 125259
• Molecular Formular: C5H12O9P2
• Molecular Mass: 278.090902
• Monoisotopic Mass: 277.99565522
• SMILES: C[C@]1([C@H](COP(=O)(OP(=O)(O1)O)O)O)CO
• Canonical SMILES: OC[C@@]1(C)OP(=O)(O)OP(=O)(OC[C@@H]1O)O
• InChI: InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m0/s1
• InChIKey: SFRQRNJMIIUYDI-CRCLSJGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7S)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2λ^5,4λ^5-trioxadiphosphocane-2,4-dione
• IUPAC Traditional name: (6R,7S)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2λ^5,4λ^5-trioxadiphosphocane-2,4-dione
• Synonyms: 2-C-Methyl-D-erythritol-2,4-cyclopyrophosphate

Database IDs

• CAS Number: 151435-51-7
• PubChem SID: 162219609
• PubChem CID: 68; 21120750
• MeSH Name: 2-methyl-butan-1,2,3,4-tetraol-2,4-cyclopyrophosphate
• Wikipedia Title: 2-C-Methyl-D-erythritol-2,4-cyclopyrophosphate

CALCULATED PROPERTIES

• Acid pKa: 1.8252549
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.2160063
• LogD (pH = 7.4): -6.5832925
• Log P: -1.837599
• Molar Refractivity: 49.0836 cm^3
• Polarizability: 20.76321 Å^3
• Polar Surface Area: 142.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true