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

• ChemBase ID: 104908
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: OCC1CCC(O1)n1ccc(=O)[nH]c1=O
• Canonical SMILES: OCC1CCC(O1)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)
• InChIKey: BTOTXLJHDSNXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: uridine,2',3'-dideoxy
• Synonyms: 2',3'-DIDEOXYURIDINE

Database IDs

• CAS Number: 5983-09-5
• PubChem SID: 162093339
• PubChem CID: 355836

CALCULATED PROPERTIES

• Acid pKa: 9.705913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80597806
• LogD (pH = 7.4): -0.80806875
• Log P: -0.8059513
• Molar Refractivity: 50.260998 cm^3
• Polarizability: 19.492252 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• Storage Condition: 0°C, Desiccate