1-[(1R,3R,5R)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-(2H3)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 160652
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: O1[C@H]2[C@@H](C[C@@H]1n1c(=O)[nH]c(=O)c(c1)C)OC2
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)[C@@H]1O[C@H]2[C@@H](C1)OC2
• InChI: InChI=1S/C10H12N2O4/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(16-8)4-15-6/h3,6-8H,2,4H2,1H3,(H,11,13,14)/t6-,7-,8-/m1/s1
• InChIKey: OAWLMYIJZBBZTP-BWZBUEFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3R,5R)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-(^2H₃)methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(1R,3R,5R)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-(^2H₃)methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-(3,5-Anhydro-2-deoxy-β-D-threo-pentofuranosyl)-thymine, Methyl-d3; NSC98948-d3; 1-(3,5-Anhydro-2-deoxy-β-D-threo-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione, Methyl-d3

Database IDs

• PubChem SID: 162254787
• PubChem CID: 46780402

CALCULATED PROPERTIES

• Acid pKa: 9.960326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04263511
• LogD (pH = 7.4): 0.041470006
• Log P: 0.042649984
• Molar Refractivity: 51.9019 cm^3
• Polarizability: 20.674318 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol
• Apperance: Brown Solid