(3S,4R)-1,3,4-trihydroxy-5-(phosphonatooxy)pentan-2-one

• ChemBase ID: 130219
• Molecular Formular: C5H9O8P--
• Molecular Mass: 228.093921
• Monoisotopic Mass: 228.00350388
• SMILES: [O-]P(=O)([O-])OC[C@@H](O)[C@H](O)C(=O)CO
• Canonical SMILES: OCC(=O)[C@H]([C@@H](COP(=O)([O-])[O-])O)O
• InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1
• InChIKey: FNZLKVNUWIIPSJ-RFZPGFLSSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1,3,4-trihydroxy-5-(phosphonatooxy)pentan-2-one
• IUPAC Traditional name: xylulose 5-phosphate
• Synonyms: Xylulose 5-phosphate

Database IDs

• CAS Number: 60802-29-1
• PubChem SID: 162224499
• PubChem CID: 5459820; 850
• CHEBI ID: 57737
• Chemspider ID: 20015725
• MeSH Name: xylulose-5-phosphate
• Wikipedia Title: Xylulose_5-phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.4785529
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.1677957
• LogD (pH = 7.4): -6.070068
• Log P: -2.760263
• Molar Refractivity: 40.2288 cm^3
• Polarizability: 17.13357 Å^3
• Polar Surface Area: 150.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true