3,4,5-trihydroxy-6-(phosphonooxy)hexanoic acid sodium

• ChemBase ID: 131871
• Molecular Formular: C6H13NaO9P
• Molecular Mass: 283.125551
• Monoisotopic Mass: 283.01948791
• SMILES: C(C(C(C(COP(=O)(O)O)O)O)O)C(=O)O.[Na]
• Canonical SMILES: OC(=O)CC(C(C(COP(=O)(O)O)O)O)O.[Na]
• InChI: InChI=1S/C6H13O9P.Na/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14;/h3-4,6-8,11H,1-2H2,(H,9,10)(H2,12,13,14)
• InChIKey: LGBOWWFYUUYXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-(phosphonooxy)hexanoic acid sodium
• IUPAC Traditional name: 3,4,5-trihydroxy-6-(phosphonooxy)hexanoic acid sodium
• Synonyms: 2-Deoxy-6-phosphogluconic acid sodium salt

Database IDs

• CAS Number: 102783-23-3
• PubChem SID: 162226148
• PubChem CID: 71308484

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 1.4904985
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.72645
• LogD (pH = 7.4): -9.191819
• Log P: -2.818152
• Molar Refractivity: 47.8057 cm^3
• Polarizability: 19.732754 Å^3
• Polar Surface Area: 164.75 Å^2
• Rotatable Bonds: 7

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