[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-iodo-9H-purin-9-yl)oxolan-2-yl]methyl acetate

• ChemBase ID: 164357
• Molecular Formular: C16H16ClIN4O7
• Molecular Mass: 538.67831
• Monoisotopic Mass: 537.97522455
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c2c(nc1)c(nc(n2)I)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]1n1cnc2c1nc(I)nc2Cl)COC(=O)C
• InChI: InChI=1S/C16H16ClIN4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
• InChIKey: BYOJIJDSBSWKKE-SDBHATRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-iodo-9H-purin-9-yl)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-chloro-2-iodopurin-9-yl)oxolan-2-yl]methyl acetate
• Synonyms: 6-Chloro-2-iodo-9-β-D-ribofuranosyl-9H-purine Triacetate; 6-Chloro-2-iodo-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)purine; 6-Chloro-2-iodo-9-(2',3',5'-tri-O-acetyl-beta-D-ribofuranosyl)purine

Database IDs

• CAS Number: 5987-76-8
• PubChem SID: 162258492
• PubChem CID: 482588

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.336963
• LogD (pH = 7.4): 1.3369632
• Log P: 1.3369632
• Molar Refractivity: 104.2054 cm^3
• Polarizability: 42.55654 Å^3
• Polar Surface Area: 131.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 181-183°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%