1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyl-1H-imidazole-4-carbonitrile

• ChemBase ID: 168786
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c(c(nc1)C#N)C#C)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1C#C)C#N
• InChI: InChI=1S/C11H11N3O4/c1-2-7-6(3-12)13-5-14(7)11-10(17)9(16)8(4-15)18-11/h1,5,8-11,15-17H,4H2/t8-,9-,10-,11-/m1/s1
• InChIKey: OAMMFSMFVAEFOI-GWOFURMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyl-1H-imidazole-4-carbonitrile
• IUPAC Traditional name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carbonitrile
• Synonyms: 5-Ethynyl-1-(β-D-ribofuranosyl)-imidazo-4-carbonitrile

Database IDs

• CAS Number: 126004-13-5
• PubChem SID: 162262918
• PubChem CID: 11043123

CALCULATED PROPERTIES

• Acid pKa: 12.454943
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3923974
• LogD (pH = 7.4): -1.3923963
• Log P: -1.3923924
• Molar Refractivity: 56.0085 cm^3
• Polarizability: 22.757969 Å^3
• Polar Surface Area: 111.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Brown Oil