[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}oxolan-2-yl]methyl acetate

• ChemBase ID: 164171
• Molecular Formular: C17H18ClN3O7
• Molecular Mass: 411.79372
• Monoisotopic Mass: 411.08332761
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c2c(cc1)c(ncn2)Cl)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ccc2c1ncnc2Cl)COC(=O)C
• InChI: InChI=1S/C17H18ClN3O7/c1-8(22)25-6-12-13(26-9(2)23)14(27-10(3)24)17(28-12)21-5-4-11-15(18)19-7-20-16(11)21/h4-5,7,12-14,17H,6H2,1-3H3/t12-,13-,14-,17-/m1/s1
• InChIKey: RSIFXHMDLADHFU-VMUDFCTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{4-chloropyrrolo[2,3-d]pyrimidin-7-yl}oxolan-2-yl]methyl acetate
• Synonyms: 4-Chloro-7-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-β-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine 2',3',5'-Triacetate; 6-Chloro-7-deaza-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranoysyl)purine

Database IDs

• CAS Number: 16754-79-3
• PubChem SID: 162258306
• PubChem CID: 21818172

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0858786
• LogD (pH = 7.4): 1.1033787
• Log P: 1.1036065
• Molar Refractivity: 93.6783 cm^3
• Polarizability: 37.79358 Å^3
• Polar Surface Area: 118.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichlormethane
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator