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

• ChemBase ID: 1818
• Molecular Formular: C5H13O8P
• Molecular Mass: 232.125681
• Monoisotopic Mass: 232.03480401
• SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O
• InChI: InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m1/s1
• InChIKey: VJDOAZKNBQCAGE-WISUUJSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]oxy}phosphonic acid
• IUPAC Traditional name: ribose-5-phosphate
• Synonyms: Arabinose-5-Phosphate; Ribose-5-Phosphate; L-Xylitol 5-Phosphate

Database IDs

• CAS Number: 4151-19-3; 64913-51-5
• PubChem SID: 46505192; 160965273; 46506048; 46507722
• PubChem CID: 448027

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4919789
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.6292953
• LogD (pH = 7.4): -6.5215597
• Log P: -3.22325
• Molar Refractivity: 43.314 cm^3
• Polarizability: 17.8884 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.14
• LOG S: -0.91
• Solubility (Water): 2.85e+01 g/l

DETAILS

DrugBank - DB03745

Drug information: experimental

DrugBank - DB02630

Drug information: experimental

DrugBank - DB02053

Drug information: experimental