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

• ChemBase ID: 861948
• Molecular Formular: C10H13N5O2
• Molecular Mass: 235.24252
• Monoisotopic Mass: 235.10692468
• SMILES: c12c(N3C[C@@H]([C@H](CC3)O)O)ncnc1[nH]cn2
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C10H13N5O2/c16-6-1-2-15(3-7(6)17)10-8-9(12-4-11-8)13-5-14-10/h4-7,16-17H,1-3H2,(H,11,12,13,14)/t6-,7-/m0/s1
• InChIKey: NXYRGUFGXBVTDC-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.838924
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0745543
• LogD (pH = 7.4): -0.9709906
• Log P: -0.966278
• Molar Refractivity: 61.1489 cm^3
• Polarizability: 23.119345 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: -0.34
• LOG S: -1.94
• Polar Surface Area: 98.16 Å^2
• Rotatable Bonds: 1