(3S,4S)-4-methyl-1-(9H-purin-6-yl)piperidine-3,4-diol

• ChemBase ID: 443432
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: c12c(N3C[C@@H]([C@](CC3)(O)C)O)ncnc1[nH]cn2
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H15N5O2/c1-11(18)2-3-16(4-7(11)17)10-8-9(13-5-12-8)14-6-15-10/h5-7,17-18H,2-4H2,1H3,(H,12,13,14,15)/t7-,11-/m0/s1
• InChIKey: FNQFRGDEAVIQEH-CPCISQLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methyl-1-(9H-purin-6-yl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-4-methyl-1-(9H-purin-6-yl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-4-methyl-1-(9H-purin-6-yl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8388815
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7939481
• LogD (pH = 7.4): -0.6904131
• Log P: -0.6857013
• Molar Refractivity: 65.7871 cm^3
• Polarizability: 24.948559 Å^3
• Polar Surface Area: 98.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.2
• LOG S: -2.5
• Polar Surface Area: 98.16 Å^2
• Rotatable Bonds: 1