4-amino-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 796720
• Molecular Formular: C10H15N3O5
• Molecular Mass: 257.2432
• Monoisotopic Mass: 257.1011706
• SMILES: c1c(nc(=O)n(c1)[C@@H]1O[C@@H]([C@H]([C@H]1OC)O)CO)N
• Canonical SMILES: CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)CO
• InChI: InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1
• InChIKey: RFCQJGFZUQFYRF-ZOQUXTDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 2'-O-methylcytidine
• Synonyms: 4-AMino-1-((2R,3R,4R,5R)-4-hydroxy-5-(hydroxyMethyl)-3-Methoxytetrahydrofuran-2-yl)pyriMidin-2(1H)-one

Database IDs

• CAS Number: 2140-72-9

CALCULATED PROPERTIES

• Acid pKa: 13.002485
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.1543922
• LogD (pH = 7.4): -2.1543918
• Log P: -2.1543908
• Molar Refractivity: 59.296 cm^3
• Polarizability: 23.362879 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%