(3S,4R)-1-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 724570
• Molecular Formular: C14H18N4O2S2
• Molecular Mass: 338.44832
• Monoisotopic Mass: 338.08711784
• SMILES: n1c(N2C[C@H]([C@H](CC2)CO)O)cc(nc1N)Sc1sccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C14H18N4O2S2/c15-14-16-11(18-4-3-9(8-19)10(20)7-18)6-12(17-14)22-13-2-1-5-21-13/h1-2,5-6,9-10,19-20H,3-4,7-8H2,(H2,15,16,17)/t9-,10-/m1/s1
• InChIKey: BDWDLFUNAKTWAQ-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[2-amino-6-(2-thienylthio)-4-pyrimidinyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433016
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2349197
• LogD (pH = 7.4): 2.0436568
• Log P: 2.0770552
• Molar Refractivity: 91.1791 cm^3
• Polarizability: 33.747288 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -3.23
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4