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

• ChemBase ID: 796417
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: O1C(SCC1n1c(=O)nc(cc1)N)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)C1SCC(O1)n1ccc(nc1=O)N)C(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23)/t11-,12+,13+,15?,17?/m0/s1
• InChIKey: QMYKWNYBSBURDT-BHBVGYSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl 5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
• IUPAC Traditional name: (1R,2R,5S)-2-isopropyl-5-methylcyclohexyl 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
• Synonyms: (2R,5S)-(1R,2S,5R)-2-Isopropyl-5-Methylcyclohexyl 5-(4-aMino-2-oxopyriMidin-1(2H)-yl)-1,3-oxathiolane-2-carboxylate

Database IDs

• CAS Number: 147027-10-9

CALCULATED PROPERTIES

• Acid pKa: 19.85
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.55391
• LogD (pH = 7.4): 2.5539112
• Log P: 2.5539112
• Molar Refractivity: 98.985 cm^3
• Polarizability: 39.11538 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%