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

• ChemBase ID: 133966
• Molecular Formular: C30H24N2O9
• Molecular Mass: 556.51956
• Monoisotopic Mass: 556.14818036
• SMILES: c1ccc(cc1)C(=O)OCC1[C@H]([C@H]([C@@H](O1)n1ccc(=O)[nH]c1=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)[C@@H]1OC([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37)/t22?,24-,25-,26-/m1/s1
• InChIKey: MPYUTOYNCCRZAC-FKCSXRDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R,5R)-3,4-bis(benzoyloxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• IUPAC Traditional name: [(3R,4R,5R)-3,4-bis(benzoyloxy)-5-(2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• Synonyms: Uridine 2′,3′,5′-tribenzoate; 2′,3′,5′-Tri-O-benzoyluridine

Database IDs

• CAS Number: 1748-04-5
• EC Number: 217-131-6
• MDL Number: MFCD00038049
• PubChem SID: 24900536; 162228243
• PubChem CID: 16220059

CALCULATED PROPERTIES

• Acid pKa: 9.701299
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.0706306
• LogD (pH = 7.4): 5.068517
• Log P: 5.0706573
• Molar Refractivity: 142.0316 cm^3
• Polarizability: 55.328968 Å^3
• Polar Surface Area: 137.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

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