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

• ChemBase ID: 287389
• Molecular Formular: C11H15N3O5
• Molecular Mass: 269.2539
• Monoisotopic Mass: 269.1011706
• SMILES: CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2)c(=O)n1
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)NC(=O)C
• InChI: InChI=1S/C11H15N3O5/c1-6(16)12-9-2-3-14(11(18)13-9)10-4-7(17)8(5-15)19-10/h2-3,7-8,10,15,17H,4-5H2,1H3,(H,12,13,16,18)/t7-,8+,10+/m0/s1
• InChIKey: RWYFZABPLDFELM-QXFUBDJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide
• IUPAC Traditional name: N-{1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}acetamide
• Synonyms: N4-Acetyl-2'-deoxycytidine

Database IDs

• CAS Number: 32909-05-0
• PubChem SID: 180672920
• PubChem CID: 11346228

CALCULATED PROPERTIES

• Acid pKa: 13.124296
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9654377
• LogD (pH = 7.4): -1.9654384
• Log P: -1.9654375
• Molar Refractivity: 62.4779 cm^3
• Polarizability: 24.57728 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%