[(3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 133922
• Molecular Formular: C15H18N2O9
• Molecular Mass: 370.31142
• Monoisotopic Mass: 370.10123017
• SMILES: CC(=O)OCC1[C@H]([C@H]([C@@H](O1)n1ccc(=O)[nH]c1=O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)C(O[C@H]1n1ccc(=O)[nH]c1=O)COC(=O)C
• InChI: InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10?,12-,13-,14-/m1/s1
• InChIKey: AUFUWRKPQLGTGF-FYFXECOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl acetate
• Synonyms: Uridine 2′,3′,5′-triacetate; 2′,3′,5′-Tri-O-acetyluridine

Database IDs

• CAS Number: 4105-38-8
• EC Number: 223-881-5
• MDL Number: MFCD00023795
• PubChem SID: 24900336; 162228199
• PubChem CID: 16220033

CALCULATED PROPERTIES

• Acid pKa: 9.701299
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.091893
• LogD (pH = 7.4): -1.094006
• Log P: -1.0918659
• Molar Refractivity: 80.0201 cm^3
• Polarizability: 32.463966 Å^3
• Polar Surface Area: 137.54 Å^2
• Rotatable Bonds: 8
• 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

Product Information

• Purity: ≥98%