(3S,4S)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidine-3,4-diol

• ChemBase ID: 862028
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: n1c(N2C[C@@H]([C@H](CC2)O)O)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C10H15N3O2S/c1-16-10-11-4-2-9(12-10)13-5-3-7(14)8(15)6-13/h2,4,7-8,14-15H,3,5-6H2,1H3/t7-,8-/m0/s1
• InChIKey: PDMXGOQXKXJSTE-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[2-(methylthio)pyrimidin-4-yl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3874287
• LogD (pH = 7.4): 0.6814178
• Log P: 0.6870049
• Molar Refractivity: 64.9907 cm^3
• Polarizability: 24.351063 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -1.1
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2