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

• ChemBase ID: 130576
• Molecular Formular: C11H16N2O5
• Molecular Mass: 256.25514
• Monoisotopic Mass: 256.10592162
• SMILES: Cc1cn(c(=O)nc1OC)C1CC(C(O1)CO)O
• Canonical SMILES: OCC1OC(CC1O)n1cc(C)c(nc1=O)OC
• InChI: InChI=1S/C11H16N2O5/c1-6-4-13(11(16)12-10(6)17-2)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3
• InChIKey: SYCUMVXQKYPFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxy-5-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methoxy-5-methylpyrimidin-2-one
• Synonyms: 4-O-Methylthymidine

Database IDs

• CAS Number: 50591-13-4
• PubChem SID: 162224854
• PubChem CID: 588153

CALCULATED PROPERTIES

• Acid pKa: 13.894901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6387254
• LogD (pH = 7.4): -0.6387255
• Log P: -0.6387254
• Molar Refractivity: 60.4849 cm^3
• Polarizability: 24.010565 Å^3
• Polar Surface Area: 91.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XP2083000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter