(3S,4S)-1-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 560833
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)c(nc(nc1)SCc1ccccc1)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-18(25)7-8-21(10-14(18)22)16(24)13-9-19-17(20-15(13)23)26-11-12-5-3-2-4-6-12/h2-6,9,14,22,25H,7-8,10-11H2,1H3,(H,19,20,23)/t14-,18-/m0/s1
• InChIKey: PNJIZFQPLPHUBO-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-{[2-(benzylthio)-4-hydroxypyrimidin-5-yl]carbonyl}-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.924844
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1246548
• LogD (pH = 7.4): 2.1245322
• Log P: 2.12466
• Molar Refractivity: 100.7148 cm^3
• Polarizability: 38.10508 Å^3
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.88
• LOG S: -2.69
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 4