7-[(3aS,4R,6R)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 164170
• Molecular Formular: C20H30ClN3O4Si
• Molecular Mass: 440.0084
• Monoisotopic Mass: 439.16941067
• SMILES: [C@H]12C([C@H](O[C@H]1n1c3c(cc1)c(ncn3)Cl)CO[Si](C(C)(C)C)(C)C)OC(O2)(C)C
• Canonical SMILES: Clc1ncnc2c1ccn2[C@@H]1O[C@@H](C2[C@@H]1OC(O2)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C20H30ClN3O4Si/c1-19(2,3)29(6,7)25-10-13-14-15(28-20(4,5)27-14)18(26-13)24-9-8-12-16(21)22-11-23-17(12)24/h8-9,11,13-15,18H,10H2,1-7H3/t13-,14?,15+,18-/m1/s1
• InChIKey: PTFANUVYJLNMOM-NYELBAIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3aS,4R,6R)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 7-[(3aS,4R,6R)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-7-[5-O-[(1,1-dimethylethyl)dimethylsilyl]-2,3-O-(1-methylethylidene)-β-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidine; 6-Chloro-7-deaza-9-(5'-O-tert-butyldimethylsilyl-2',3'-O-isopropylidine-β-D-ribofuranosyl)purine

Database IDs

• CAS Number: 115479-39-5
• PubChem SID: 162258305
• PubChem CID: 46783418

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.383771
• LogD (pH = 7.4): 4.401371
• Log P: 4.4016
• Molar Refractivity: 108.2789 cm^3
• Polarizability: 45.1079 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Colourless to Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer