2-(6-amino-9H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol

• ChemBase ID: 182824
• Molecular Formular: C10H12FN5O3
• Molecular Mass: 269.2323832
• Monoisotopic Mass: 269.09241749
• SMILES: n1(C2C(C(C(O2)CO)F)O)c2c(nc1)c(ncn2)N
• Canonical SMILES: OCC1OC(C(C1F)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H12FN5O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)
• InChIKey: QCDAWXDDXYQEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-9H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol
• IUPAC Traditional name: 2-(6-aminopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-ol

Database IDs

• PubChem SID: 164238734
• PubChem CID: 3652749

CALCULATED PROPERTIES

• Acid pKa: 12.301158
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3150151
• LogD (pH = 7.4): -1.2015395
• Log P: -1.1998721
• Molar Refractivity: 61.5035 cm^3
• Polarizability: 23.687012 Å^3
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds