(3S,4S)-1-(2-amino-9H-purin-6-yl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 333071
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H18N6O3/c18-17-21-15-14(19-7-20-15)16(22-17)23-4-3-10(11(24)6-23)9-1-2-12-13(5-9)26-8-25-12/h1-2,5,7,10-11,24H,3-4,6,8H2,(H3,18,19,20,21,22)/t10-,11+/m0/s1
• InChIKey: UBEKECCTGHZVIN-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-amino-9H-purin-6-yl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-amino-9H-purin-6-yl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-amino-9H-purin-6-yl)-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.704444
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.1529661
• LogD (pH = 7.4): 1.1513487
• Log P: 1.1532899
• Molar Refractivity: 94.8109 cm^3
• Polarizability: 35.601475 Å^3
• Polar Surface Area: 122.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.71
• LOG S: -3.24
• Polar Surface Area: 122.41 Å^2
• Rotatable Bonds: 2