[(3aR,4R,6R,6aR)-6-[6-(benzylamino)-9H-purin-9-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

• ChemBase ID: 173122
• Molecular Formular: C20H23N5O4
• Molecular Mass: 397.42772
• Monoisotopic Mass: 397.17500424
• SMILES: n1cnc2c(c1NCc1ccccc1)ncn2[C@H]1[C@H]2[C@@H]([C@H](O1)CO)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1cnc2c1ncnc2NCc1ccccc1
• InChI: InChI=1S/C20H23N5O4/c1-20(2)28-15-13(9-26)27-19(16(15)29-20)25-11-24-14-17(22-10-23-18(14)25)21-8-12-6-4-3-5-7-12/h3-7,10-11,13,15-16,19,26H,8-9H2,1-2H3,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
• InChIKey: JNQFYSBBKJODPY-NVQRDWNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aR,4R,6R,6aR)-6-[6-(benzylamino)-9H-purin-9-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• IUPAC Traditional name: [(3aR,4R,6R,6aR)-6-[6-(benzylamino)purin-9-yl]-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol
• Synonyms: N6-Benzyl-2’,3’-isopropylideneadenosine; 2',3'-O-(1-Methylethylidene)-N-(phenylmethyl)adenosine

Database IDs

• CAS Number: 78188-38-2
• PubChem SID: 164229032
• PubChem CID: 29983131

CALCULATED PROPERTIES

• Acid pKa: 14.5731535
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.5524489
• LogD (pH = 7.4): 1.636452
• Log P: 1.637638
• Molar Refractivity: 105.5086 cm^3
• Polarizability: 40.782104 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid