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

• ChemBase ID: 102889
• Molecular Formular: C10H14N2O6
• Molecular Mass: 258.22796
• Monoisotopic Mass: 258.08518618
• SMILES: COC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O
• Canonical SMILES: COC1C(O)C(OC1n1ccc(=O)[nH]c1=O)CO
• InChI: InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)
• InChIKey: SXUXMRMBWZCMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrimidine-2,4-dione
• Synonyms: 2'-O-METHYLURIDINE

Database IDs

• CAS Number: 2140-76-3
• PubChem SID: 162089369
• PubChem CID: 560213

CALCULATED PROPERTIES

• Acid pKa: 9.7011175
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7721426
• LogD (pH = 7.4): -1.7742565
• Log P: -1.7721156
• Molar Refractivity: 57.3168 cm^3
• Polarizability: 22.769852 Å^3
• Polar Surface Area: 108.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02104991

Crystalline