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

• ChemBase ID: 133916
• Molecular Formular: C17H19N3O7
• Molecular Mass: 377.34866
• Monoisotopic Mass: 377.12229996
• SMILES: COc1ccc(cc1)C(=O)Nc1ccn(c(=O)n1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1ccc(nc1=O)NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H19N3O7/c1-26-10-4-2-9(3-5-10)15(24)18-12-6-7-20(17(25)19-12)16-14(23)13(22)11(8-21)27-16/h2-7,11,13-14,16,21-23H,8H2,1H3,(H,18,19,24,25)
• InChIKey: UAHIASPEJUIQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-methoxybenzamide
• IUPAC Traditional name: N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-4-methoxybenzamide
• Synonyms: N4-Anisoylcytidine

Database IDs

• CAS Number: 28225-17-4
• MDL Number: MFCD00057436
• PubChem SID: 162228193; 24890989
• PubChem CID: 4005367

CALCULATED PROPERTIES

• Acid pKa: 12.423839
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.1695725
• LogD (pH = 7.4): -1.1695764
• Log P: -1.1695725
• Molar Refractivity: 91.1223 cm^3
• Polarizability: 35.24853 Å^3
• Polar Surface Area: 140.92 Å^2
• Rotatable Bonds: 5
• 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