N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide

• ChemBase ID: 131653
• Molecular Formular: C11H15N3O6
• Molecular Mass: 285.2533
• Monoisotopic Mass: 285.09608522
• SMILES: CC(=O)Nc1ccn(c(=O)n1)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)NC(=O)C
• InChI: InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1
• InChIKey: NIDVTARKFBZMOT-PEBGCTIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide
• IUPAC Traditional name: N4-acetylcytidine
• Synonyms: N4-Acetylcytidine; N-Acetylcytidine; N4-乙酰胞嘧啶核苷

Database IDs

• CAS Number: 3768-18-1
• EC Number: 223-195-6
• MDL Number: MFCD00006540
• PubChem SID: 162225930; 24891274
• PubChem CID: 107461

CALCULATED PROPERTIES

• Acid pKa: 12.465816
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.8660758
• LogD (pH = 7.4): -2.8660793
• Log P: -2.8660758
• Molar Refractivity: 63.9886 cm^3
• Polarizability: 25.277359 Å^3
• Polar Surface Area: 131.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H15N3O6