2-ethoxy-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,4-dihydropyrimidin-4-one

• ChemBase ID: 168770
• Molecular Formular: C12H18N2O5
• Molecular Mass: 270.28172
• Monoisotopic Mass: 270.12157169
• SMILES: [C@H]1(C[C@@H](O[C@@H]1CO)n1c(nc(=O)c(c1)C)OCC)O
• Canonical SMILES: CCOc1nc(=O)c(cn1[C@H]1C[C@H]([C@H](O1)CO)O)C
• InChI: InChI=1S/C12H18N2O5/c1-3-18-12-13-11(17)7(2)5-14(12)10-4-8(16)9(6-15)19-10/h5,8-10,15-16H,3-4,6H2,1-2H3/t8-,9-,10-/m1/s1
• InChIKey: ALVZYWVHJVQICM-OPRDCNLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethoxy-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-4-one
• Synonyms: 2-O-Ethyl-thymidine; 2-O-Ethylthymidine

Database IDs

• CAS Number: 59495-21-5
• PubChem SID: 162262902
• PubChem CID: 13845019

CALCULATED PROPERTIES

• Acid pKa: 13.894952
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.13251744
• LogD (pH = 7.4): -0.13251758
• Log P: -0.13251744
• Molar Refractivity: 65.6315 cm^3
• Polarizability: 25.830112 Å^3
• Polar Surface Area: 91.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true