(2R)-2-(6-amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 261522
• Molecular Formular: C10H12FN5O4
• Molecular Mass: 285.2317832
• Monoisotopic Mass: 285.08733211
• SMILES: n1(c2c(nc1)c(nc(n2)F)N)[C@H]1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1O[C@H](C(C1O)O)n1cnc2c1nc(F)nc2N
• InChI: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3?,5?,6?,9-/m1/s1
• InChIKey: HBUBKKRHXORPQB-NQQZTJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(6-amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: (2R)-2-(6-amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• MDL Number: MFCD12912911
• PubChem SID: 164317432
• PubChem CID: 24208737

CALCULATED PROPERTIES

• Acid pKa: 12.4539995
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.4700091
• LogD (pH = 7.4): -1.4700067
• Log P: -1.4700028
• Molar Refractivity: 64.0592 cm^3
• Polarizability: 24.368654 Å^3
• Polar Surface Area: 139.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.005

Product Information

• Purity: 95%