[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-bis(benzoyloxy)oxolan-2-yl]methyl benzoate

• ChemBase ID: 111395
• Molecular Formular: C31H25N5O8
• Molecular Mass: 595.5589
• Monoisotopic Mass: 595.17031279
• SMILES: Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• Canonical SMILES: Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C31H25N5O8/c32-31-34-25-22(26(37)35-31)33-17-36(25)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H3,32,34,35,37)/t21-,23-,24-,27-/m1/s1
• InChIKey: WZRBAVDJTYIQBI-VBHAUSMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-bis(benzoyloxy)oxolan-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3R,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-bis(benzoyloxy)oxolan-2-yl]methyl benzoate
• Synonyms: 2',3',5'-TRI-O-BENZOYLGUANOSINE

Database IDs

• CAS Number: 66048-53-1
• EC Number: 266-089-5
• PubChem SID: 162096729
• PubChem CID: 6455244

CALCULATED PROPERTIES

• Acid pKa: 7.9818444
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 5.2952967
• LogD (pH = 7.4): 5.201732
• Log P: 5.297292
• Molar Refractivity: 153.6537 cm^3
• Polarizability: 58.945633 Å^3
• Polar Surface Area: 173.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219004

MP Biomedicals Rare Chemical collection