{[(2R,3S,4R)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 3571
• Molecular Formular: C5H11O7P
• Molecular Mass: 214.110401
• Monoisotopic Mass: 214.02423932
• SMILES: O[C@@H]1CO[C@H](COP(=O)(O)O)[C@H]1O
• Canonical SMILES: O[C@@H]1CO[C@@H]([C@H]1O)COP(=O)(O)O
• InChI: InChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4-,5+/m1/s1
• InChIKey: CYZZKTRFOOKUMT-WDCZJNDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4R)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: [(2R,3S,4R)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid
• Synonyms: 1-Deoxy-Ribofuranose-5'-Phosphate

Database IDs

• PubChem SID: 160967009; 46506929
• PubChem CID: 447843

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2314408
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.5021124
• LogD (pH = 7.4): -5.586167
• Log P: -2.0615463
• Molar Refractivity: 39.8039 cm^3
• Polarizability: 16.539658 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.13
• LOG S: -0.74
• Solubility (Water): 3.86e+01 g/l

DETAILS

DrugBank - DB03936

Drug information: experimental