(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2R,5S)-5-[5-fluoro-2,4-dioxo-1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate

• ChemBase ID: 171930
• Molecular Formular: C18H25FN2O5S
• Molecular Mass: 403.44437583
• Monoisotopic Mass: 403.14424575
• SMILES: [C@H]1(O[C@@H](CS1)[15n]1cc(c(=O)[15nH][13c]1=O)F)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]1SC[C@H](O1)[15n]1cc(F)c(=O)[15nH][13c]1=O)C(C)C
• InChI: InChI=1S/C18H25FN2O5S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)21-7-12(19)15(22)20-18(21)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H,20,22,24)/t10-,11+,13-,14+,17-/m1/s1/i18+1,20+1,21+1
• InChIKey: SSEOQONVFXWSGU-IVGNAHHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2R,5S)-5-[5-fluoro-2,4-dioxo-1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2R,5S)-5-[5-fluoro-2,4-dioxo(2-^1^3C,1,3-^1^5N₂)-3H-pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate
• Synonyms: (2R,5S)-5-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylic Acid 2S-Isopropyl-5R-methyl-1R-cyclohexyl Ester; (2R,5S)-((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl)-5-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolate

Database IDs

• PubChem SID: 164227840
• PubChem CID: 46781997

CALCULATED PROPERTIES

• Acid pKa: 7.6772547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1327841
• LogD (pH = 7.4): 2.954075
• Log P: 3.1356292
• Molar Refractivity: 97.2087 cm^3
• Polarizability: 38.279037 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: Off-White Solid