1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 177518
• Molecular Formular: C10H12N2O7
• Molecular Mass: 272.21148
• Monoisotopic Mass: 272.06445073
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1cc(ccc1=O)[N+](=O)[O-])CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(ccc1=O)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O7/c13-4-6-8(15)9(16)10(19-6)11-3-5(12(17)18)1-2-7(11)14/h1-3,6,8-10,13,15-16H,4H2/t6-,8-,9-,10-/m1/s1
• InChIKey: GSGNUHMLOMOYQL-PEBGCTIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyridin-2-one
• Synonyms: 5-Nitro-1-β-D-ribofuranosyl-2(1H)-pyridinone; 1-(β-D-Ribofuranosyl)-5-nitropyrine-2(1H)-one

Database IDs

• CAS Number: 59892-36-3
• PubChem SID: 164233428
• PubChem CID: 66649608

CALCULATED PROPERTIES

• Acid pKa: 12.5548725
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9342903
• LogD (pH = 7.4): -1.9342933
• Log P: -1.9342902
• Molar Refractivity: 60.8602 cm^3
• Polarizability: 23.225178 Å^3
• Polar Surface Area: 136.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid