2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase ID: 102253
• Molecular Formular: C8H11N3O6
• Molecular Mass: 245.18944
• Monoisotopic Mass: 245.06478509
• SMILES: OCC1OC(C(O)C1O)n1ncc(=O)[nH]c1=O
• Canonical SMILES: OCC1OC(C(C1O)O)n1ncc(=O)[nH]c1=O
• InChI: InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)
• InChIKey: WYXSYVWAUAUWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: 6-azauridine
• Synonyms: 6-Azauracil riboside; 2-β-D-Ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione; 6-AZAURIDINE

Database IDs

• CAS Number: 54-25-1
• EC Number: 200-199-6
• PubChem SID: 162089791
• PubChem CID: 233502

CALCULATED PROPERTIES

• Log P: -2.3920054
• Molar Refractivity: 50.6182 cm^3
• Polarizability: 20.132685 Å^3
• Polar Surface Area: 131.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.7811575
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.3942468
• LogD (pH = 7.4): -2.5409417

PROPERTIES

Physical Property

• Melting Point: 160-161

Safety Information

• Storage Condition: 0°C
• RTECS: XY8575000

DETAILS

MP Biomedicals - 02100845

Crystalline