9-[3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl]-9H-purin-6-amine

• ChemBase ID: 133102
• Molecular Formular: C31H31N5O4
• Molecular Mass: 537.60894
• Monoisotopic Mass: 537.2376045
• SMILES: c1ccc(cc1)COCC1C(C(C(O1)n1cnc2c1ncnc2N)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: Nc1ncnc2c1ncn2C1OC(C(C1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C31H31N5O4/c32-29-26-30(34-20-33-29)36(21-35-26)31-28(39-18-24-14-8-3-9-15-24)27(38-17-23-12-6-2-7-13-23)25(40-31)19-37-16-22-10-4-1-5-11-22/h1-15,20-21,25,27-28,31H,16-19H2,(H2,32,33,34)
• InChIKey: WRFWNCVDEVBPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl]-9H-purin-6-amine
• IUPAC Traditional name: 9-[3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl]purin-6-amine
• Synonyms: 9-(2′,3′,5′-Tri-O-benzyl-β-D-arabinofuranosyl)adenine

Database IDs

• CAS Number: 3257-73-6
• MDL Number: MFCD00038476
• PubChem SID: 24900504; 162227379
• PubChem CID: 259233

CALCULATED PROPERTIES

• Acid pKa: 18.535524
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.8966928
• LogD (pH = 7.4): 5.010173
• Log P: 5.011835
• Molar Refractivity: 151.287 cm^3
• Polarizability: 58.8814 Å^3
• Polar Surface Area: 106.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C