5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl acetate

• ChemBase ID: 133229
• Molecular Formular: C11H15N3O5
• Molecular Mass: 269.2539
• Monoisotopic Mass: 269.1011706
• SMILES: CC(=O)OC1CC(OC1CO)n1ccc(nc1=O)N
• Canonical SMILES: OCC1OC(CC1OC(=O)C)n1ccc(nc1=O)N
• InChI: InChI=1S/C11H15N3O5/c1-6(16)18-7-4-10(19-8(7)5-15)14-3-2-9(12)13-11(14)17/h2-3,7-8,10,15H,4-5H2,1H3,(H2,12,13,17)
• InChIKey: ATBRMDNADDOXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl acetate
• IUPAC Traditional name: 5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl acetate
• Synonyms: 3′-O-Acetyl-2′-deoxycytidine

Database IDs

• CAS Number: 72560-69-1
• MDL Number: MFCD00057458
• PubChem SID: 24890764; 162227506
• PubChem CID: 4565200

CALCULATED PROPERTIES

• Acid pKa: 14.5884905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4557563
• LogD (pH = 7.4): -1.4557539
• Log P: -1.4557538
• Molar Refractivity: 62.1856 cm^3
• Polarizability: 24.64389 Å^3
• Polar Surface Area: 114.45 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%