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

• ChemBase ID: 164620
• Molecular Formular: C13H15ClN4O4
• Molecular Mass: 326.7356
• Monoisotopic Mass: 326.07818266
• SMILES: [C@H]12C([C@H](O[C@H]1n1c3c(nc1)c(ncn3)Cl)CO)OC(O2)(C)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cnc2c1ncnc2Cl
• InChI: InChI=1S/C13H15ClN4O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3/t6-,8?,9+,12-/m1/s1
• InChIKey: VDYNZOUPLVQLRV-WURNFRPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4R,6R,6aS)-6-(6-chloro-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• IUPAC Traditional name: [(4R,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol
• Synonyms: 6-Chloro-9-β-D-(2,3-isopropylidene)ribofuranosylpurine; 6-Chloropurine-9-(2,3-isopropylidene-β-D-ribofuranoside)

Database IDs

• CAS Number: 39824-26-5
• PubChem SID: 162258755
• PubChem CID: 46783475

CALCULATED PROPERTIES

• Acid pKa: 14.583798
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.67000574
• LogD (pH = 7.4): 0.67014915
• Log P: 0.670151
• Molar Refractivity: 76.2548 cm^3
• Polarizability: 30.310066 Å^3
• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 156-159°C

Safety Information

• Storage Condition: -20°C Freezer