N-{1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-methylpropanamide

• ChemBase ID: 133848
• Molecular Formular: C13H19N3O5
• Molecular Mass: 297.30706
• Monoisotopic Mass: 297.13247072
• SMILES: CC(C)C(=O)Nc1ccn(c(=O)n1)C1CC(C(O1)CO)O
• Canonical SMILES: OCC1OC(CC1O)n1ccc(nc1=O)NC(=O)C(C)C
• InChI: InChI=1S/C13H19N3O5/c1-7(2)12(19)14-10-3-4-16(13(20)15-10)11-5-8(18)9(6-17)21-11/h3-4,7-9,11,17-18H,5-6H2,1-2H3,(H,14,15,19,20)
• InChIKey: PDTIVAGPIHEWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-methylpropanamide
• IUPAC Traditional name: N-{1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-2-methylpropanamide
• Synonyms: N4-Isobutyryl-2′-deoxycytidine

Database IDs

• CAS Number: 110522-75-3
• MDL Number: MFCD00079383
• PubChem SID: 24896087; 162228125
• PubChem CID: 4310048

CALCULATED PROPERTIES

• Acid pKa: 13.071879
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7219155
• LogD (pH = 7.4): -0.7219163
• Log P: -0.7219155
• Molar Refractivity: 71.6793 cm^3
• Polarizability: 28.211594 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~98%