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

• ChemBase ID: 131204
• Molecular Formular: C9H14N2O5
• Molecular Mass: 230.21786
• Monoisotopic Mass: 230.09027156
• SMILES: C1CN(C(=O)NC1=O)C1CC(C(O1)CO)O
• Canonical SMILES: OCC1OC(CC1O)N1CCC(=O)NC1=O
• InChI: InChI=1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)
• InChIKey: XMJRLEURHMTTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5626-99-3
• MDL Number: MFCD00070301
• PubChem SID: 24893567; 162225482
• PubChem CID: 3605363

CALCULATED PROPERTIES

• Acid pKa: 11.635246
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8725212
• LogD (pH = 7.4): -1.8725458
• Log P: -1.8725208
• Molar Refractivity: 50.8311 cm^3
• Polarizability: 20.445927 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