(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate

• ChemBase ID: 866335
• Molecular Formular: C18H26FN3O4S
• Molecular Mass: 399.4801432
• Monoisotopic Mass: 399.16280555
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C1SCC(O1)n1cc(F)c(nc1=O)N)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C1SCC(O1)n1cc(F)c(nc1=O)N)C(C)C
• InChI: InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14?,17?/m1/s1
• InChIKey: AUTCQXVTOIJYOT-URSAWGJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
• Synonyms: EMtricitabine InterMediate- FCME; 5-(4-氨基-5-氟-2-氧代-1(2H)-嘧啶)-1,3-氧硫杂环戊烷-2-甲酸 5-甲基-2-异丙基环己醇酯

Database IDs

• CAS Number: 147126-75-8

CALCULATED PROPERTIES

• Acid pKa: 19.296999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.753354
• LogD (pH = 7.4): 2.753354
• Log P: 2.753354
• Molar Refractivity: 99.1879 cm^3
• Polarizability: 38.89245 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true