benzoic acid (2R,4S,5R)-4-hydroxy-2-[6-hydroxy-2-(2-methylpropanamido)-9H-purin-9-yl]-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-3-yl benzoate

• ChemBase ID: 188002
• Molecular Formular: C50H49N5O9
• Molecular Mass: 863.95216
• Monoisotopic Mass: 863.35302817
• SMILES: n1(c2c(nc1)c(nc(n2)NC(=O)C(C)C)O)[C@H]1C([C@H]([C@H](O1)COC(c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)O)OC(=O)c1ccccc1.C(=O)(c1ccccc1)O
• Canonical SMILES: O=C(C(C)C)Nc1nc(O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@@H](C1OC(=O)c1ccccc1)O)COC(c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C.OC(=O)c1ccccc1
• InChI: InChI=1S/C43H43N5O7.C7H6O2/c1-25(2)38(50)46-42-45-37-34(39(51)47-42)44-24-48(37)40-36(55-41(52)29-9-7-6-8-10-29)35(49)33(54-40)23-53-43(30-17-11-26(3)12-18-30,31-19-13-27(4)14-20-31)32-21-15-28(5)16-22-32;8-7(9)6-4-2-1-3-5-6/h6-22,24-25,33,35-36,40,49H,23H2,1-5H3,(H2,45,46,47,50,51);1-5H,(H,8,9)/t33-,35+,36?,40-;/m1./s1
• InChIKey: OKYPCHOSMGMHSI-BZOMTVQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoic acid (2R,4S,5R)-4-hydroxy-2-[6-hydroxy-2-(2-methylpropanamido)-9H-purin-9-yl]-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-3-yl benzoate
• IUPAC Traditional name: benzoic acid (2R,4S,5R)-4-hydroxy-2-[6-hydroxy-2-(2-methylpropanamido)purin-9-yl]-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-3-yl benzoate

Database IDs

• PubChem SID: 164243912
• PubChem CID: 52993566

CALCULATED PROPERTIES

• Acid pKa: 10.98862
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 9.4300585
• LogD (pH = 7.4): 9.429951
• Log P: 9.430061
• Molar Refractivity: 209.2335 cm^3
• Polarizability: 79.94332 Å^3
• Polar Surface Area: 157.92 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Dibenzoate
• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds