(3S,4S)-3-hydroxy-4-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 748863
• Molecular Formular: C11H17N3O3S
• Molecular Mass: 271.33598
• Monoisotopic Mass: 271.09906242
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)Nc1cc(ncn1)C(C)C
• Canonical SMILES: CC(c1ncnc(c1)N[C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C11H17N3O3S/c1-7(2)8-3-11(13-6-12-8)14-9-4-18(16,17)5-10(9)15/h3,6-7,9-10,15H,4-5H2,1-2H3,(H,12,13,14)/t9-,10-/m1/s1
• InChIKey: UOXPPFBKVQGEEI-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-{[6-(propan-2-yl)pyrimidin-4-yl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-[(6-isopropylpyrimidin-4-yl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-[(6-isopropylpyrimidin-4-yl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575693
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9551417
• LogD (pH = 7.4): -0.43186727
• Log P: -0.41834766
• Molar Refractivity: 68.257 cm^3
• Polarizability: 26.63355 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -0.88
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 3