(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl acetate

• ChemBase ID: 102066
• Molecular Formular: C12H16N2O6
• Molecular Mass: 284.26524
• Monoisotopic Mass: 284.10083624
• SMILES: CC(=O)OC1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O
• Canonical SMILES: OC[C@H]1O[C@H](CC1OC(=O)C)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8?,9-,10-/m1/s1
• InChIKey: IRFKBRPHBYCMQU-VXRWAFEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl acetate
• IUPAC Traditional name: (2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl acetate
• Synonyms: 3'-O-ACETYLTHYMIDINE

Database IDs

• CAS Number: 21090-30-2
• PubChem SID: 162089532
• PubChem CID: 21778597

CALCULATED PROPERTIES

• Acid pKa: 9.960316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67794305
• LogD (pH = 7.4): -0.6791082
• Log P: -0.67792815
• Molar Refractivity: 64.5635 cm^3
• Polarizability: 25.858656 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 02100041

Purity: Approx. 99%