[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{6-[(4-methylphenyl)sulfanyl]-2-oxo-3,9-dihydro-2H-purin-9-yl}oxolan-2-yl]methyl acetate

• ChemBase ID: 174187
• Molecular Formular: C23H24N4O8S
• Molecular Mass: 516.52366
• Monoisotopic Mass: 516.13148475
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]1n1c2c(nc1)c(nc(=O)[nH]2)Sc1ccc(cc1)C)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]1n1cnc2c1[nH]c(=O)nc2Sc1ccc(cc1)C)COC(=O)C
• InChI: InChI=1S/C23H24N4O8S/c1-11-5-7-15(8-6-11)36-21-17-20(25-23(31)26-21)27(10-24-17)22-19(34-14(4)30)18(33-13(3)29)16(35-22)9-32-12(2)28/h5-8,10,16,18-19,22H,9H2,1-4H3,(H,25,26,31)/t16-,18-,19-,22-/m1/s1
• InChIKey: FGOSQAPWZULDRY-WGQQHEPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{6-[(4-methylphenyl)sulfanyl]-2-oxo-3,9-dihydro-2H-purin-9-yl}oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-{6-[(4-methylphenyl)sulfanyl]-2-oxo-3H-purin-9-yl}oxolan-2-yl]methyl acetate
• Synonyms: 6-S-(4-Methylphenyl)-6-thio-xanthosine 2',3',5'-Triacetate; 6-[(4-Methylphenyl)thio]-2-oxo-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)-2,3-dihydropurine

Database IDs

• CAS Number: 135041-24-6
• PubChem SID: 164230097
• PubChem CID: 15693165

CALCULATED PROPERTIES

• Acid pKa: 10.841632
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6759815
• LogD (pH = 7.4): 2.676219
• Log P: 2.6763732
• Molar Refractivity: 125.7291 cm^3
• Polarizability: 49.155 Å^3
• Polar Surface Area: 147.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White to Pale Yellow Solid
• Melting Point: 94-97°C

Safety Information

• Storage Condition: -20°C Freezer