{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid

• ChemBase ID: 2804
• Molecular Formular: C5H11O8P
• Molecular Mass: 230.109801
• Monoisotopic Mass: 230.01915394
• SMILES: P(=O)(O[C@H]1O[C@@H]([C@@H](O)[C@H]1O)CO)(O)O
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)(O)O
• InChI: InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
• InChIKey: YXJDFQJKERBOBM-TXICZTDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid
• IUPAC Traditional name: ribose 1-phosphate
• Synonyms: Ribose-1-Phosphate

Database IDs

• PubChem SID: 46508297; 160966252
• PubChem CID: 439236

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.155376
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.873116
• LogD (pH = 7.4): -5.984086
• Log P: -2.4257703
• Molar Refractivity: 40.8338 cm^3
• Polarizability: 17.28243 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.04
• LOG S: -0.82
• Solubility (Water): 3.52e+01 g/l

DETAILS

DrugBank - DB03101

Drug information: experimental