1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 171881
• Molecular Formular: C12H15ClN2O6
• Molecular Mass: 318.7103
• Monoisotopic Mass: 318.06186389
• SMILES: [C@@H]12C([C@@H](O[C@@H]1CO)n1c(=O)[nH]c(=O)c(c1)Cl)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@H](C2[C@H]1OC(O2)(C)C)n1cc(Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H15ClN2O6/c1-12(2)20-7-6(4-16)19-10(8(7)21-12)15-3-5(13)9(17)14-11(15)18/h3,6-8,10,16H,4H2,1-2H3,(H,14,17,18)/t6-,7+,8?,10-/m1/s1
• InChIKey: CPZJIGLBUSHTJI-KIUGWDQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-chloro-3H-pyrimidine-2,4-dione
• Synonyms: 5-Chloro-2',3'-O-(1-methylethylidene)uridine; 2',3'-O-Isopropylidene-5-chlorouridine

Database IDs

• CAS Number: 81356-82-3
• PubChem SID: 164227791
• PubChem CID: 57370023

CALCULATED PROPERTIES

• Acid pKa: 7.96757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.053492323
• LogD (pH = 7.4): -0.15472409
• Log P: -0.052031875
• Molar Refractivity: 69.5639 cm^3
• Polarizability: 27.706287 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: White Solid