(6S,7R,8R)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol

• ChemBase ID: 2115
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: O[C@H]1Cn2ccnc2[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@H]1Cn2ccnc2[C@H]([C@@H]1O)O
• InChI: InChI=1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m0/s1
• InChIKey: QMHSBFMMOLGPGR-JKUQZMGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S,7R,8R)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol
• IUPAC Traditional name: @xylose-derived imidazole
• Synonyms: Xylose-Derived Imidazole

Database IDs

• PubChem SID: 46506871; 160965569
• PubChem CID: 11041133

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.360121
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1489012
• LogD (pH = 7.4): -1.8423127
• Log P: -1.83597
• Molar Refractivity: 39.7537 cm^3
• Polarizability: 15.67574 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.43
• LOG S: -0.83
• Solubility (Water): 2.51e+01 g/l

DETAILS

DrugBank - DB02374

Drug information: experimental