1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione

• ChemBase ID: 131780
• Molecular Formular: C10H16N2O5
• Molecular Mass: 244.24444
• Monoisotopic Mass: 244.10592162
• SMILES: CC1CN(C(=O)NC1=O)C1CC(C(O1)CO)O
• Canonical SMILES: OCC1OC(CC1O)N1CC(C)C(=O)NC1=O
• InChI: InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)
• InChIKey: FEYHMSUYKIMUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
• Synonyms: 5,6-Dihydrothymidine

Database IDs

• CAS Number: 5627-00-9
• MDL Number: MFCD00056060
• PubChem SID: 162226057
• PubChem CID: 3995254

CALCULATED PROPERTIES

• Acid pKa: 11.604455
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3295349
• LogD (pH = 7.4): -1.3295614
• Log P: -1.3295345
• Molar Refractivity: 55.4056 cm^3
• Polarizability: 22.254992 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• 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