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

• ChemBase ID: 798296
• Molecular Formular: C9H13N3O6
• Molecular Mass: 259.21602
• Monoisotopic Mass: 259.08043515
• SMILES: n1(cnc(c1O)C(=O)N)[C@@H]1O[C@H](CO)[C@H]([C@H]1O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1O)C(=O)N
• InChI: InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
• InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxy-1H-imidazole-4-carboxamide
• IUPAC Traditional name: bredinin
• Synonyms: 5-hydroxy-1-beta-d-ribofuranosyl-1h-imidazole-4-carboxamide

Database IDs

• CAS Number: 50924-49-7

CALCULATED PROPERTIES

• Acid pKa: 8.18472
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.0345786
• LogD (pH = 7.4): -2.09765
• Log P: -2.032959
• Molar Refractivity: 55.5497 cm^3
• Polarizability: 21.993095 Å^3
• Polar Surface Area: 151.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%