(3aR,5S,6S,7aS)-2-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 506989
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: n1c(N2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H26N4O2S/c1-2-3-4-23-16-18-14(17)7-15(19-16)20-8-10-5-12(21)13(22)6-11(10)9-20/h7,10-13,21-22H,2-6,8-9H2,1H3,(H2,17,18,19)/t10-,11+,12-,13-/m0/s1
• InChIKey: MEMNSHSMUXUSKO-RNJOBUHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[6-amino-2-(butylthio)pyrimidin-4-yl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897201
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4394555
• LogD (pH = 7.4): 1.7809261
• Log P: 2.1444252
• Molar Refractivity: 96.021 cm^3
• Polarizability: 35.78841 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.22
• LOG S: -3.56
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5