{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]oxy}phosphonic acid

• ChemBase ID: 3661
• Molecular Formular: C5H11O8P
• Molecular Mass: 230.109801
• Monoisotopic Mass: 230.01915394
• SMILES: OCC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O
• 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)/t4-,5-/m1/s1
• InChIKey: FNZLKVNUWIIPSJ-RFZPGFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]oxy}phosphonic acid
• IUPAC Traditional name: ribulose-5-phosphate
• Synonyms: Ribulose-5-Phosphate

Database IDs

• PubChem SID: 46509199; 160967099
• PubChem CID: 439190

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4785529
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.1677957
• LogD (pH = 7.4): -6.070068
• Log P: -2.760263
• Molar Refractivity: 42.4722 cm^3
• Polarizability: 17.37363 Å^3
• Polar Surface Area: 144.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.81
• LOG S: -0.95
• Solubility (Water): 2.61e+01 g/l

DETAILS

DrugBank - DB04034

Drug information: experimental