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

• ChemBase ID: 155402
• Molecular Formular: C17H19N3O6
• Molecular Mass: 361.34926
• Monoisotopic Mass: 361.12738534
• SMILES: COc1ccc(cc1)C(=O)Nc1ccn(c(=O)n1)[C@H]1C[C@@H]([C@H](O1)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15+/m0/s1
• InChIKey: ZASFNFUJGOZQBW-GZBFAFLISA-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}-4-methoxybenzamide
• IUPAC Traditional name: N-{1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-4-methoxybenzamide
• Synonyms: N4-Anisoyl-2′-deoxycytidine

Database IDs

• CAS Number: 48212-99-3
• MDL Number: MFCD00043145
• Beilstein Number: 629884
• PubChem SID: 24890986; 162249540
• PubChem CID: 191072

CALCULATED PROPERTIES

• Acid pKa: 12.959261
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.26893443
• LogD (pH = 7.4): -0.2689355
• Log P: -0.2689344
• Molar Refractivity: 89.6116 cm^3
• Polarizability: 34.56711 Å^3
• Polar Surface Area: 120.69 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

Product Information

• Purity: ~98%
• Empirical Formula (Hill Notation): C17H19N3O6