[(2R,3S,4R,5R)-2-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-[(pyridine-3-carbonyloxy)methyl]oxolan-2-yl]methyl pyridine-3-carboxylate

• ChemBase ID: 295777
• Molecular Formular: C30H24N4O10
• Molecular Mass: 600.53236
• Monoisotopic Mass: 600.14924299
• SMILES: O=C(OC[C@H]1O[C@](O)(COC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@@H]1OC(=O)c1cccnc1)c1cccnc1
• Canonical SMILES: O=C(c1cccnc1)O[C@@H]1[C@@H](COC(=O)c2cccnc2)O[C@]([C@H]1OC(=O)c1cccnc1)(O)COC(=O)c1cccnc1
• InChI: InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1
• InChIKey: FUWFSXZKBMCSKF-ZASNTINBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R)-2-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-[(pyridine-3-carbonyloxy)methyl]oxolan-2-yl]methyl pyridine-3-carboxylate
• IUPAC Traditional name: nicofuranose
• Synonyms: beta-D-Fructofuranose tetranicotinate; Nicofuranose; 尼可呋糖

Database IDs

• CAS Number: 15351-13-0
• EC Number: 239-385-7
• MDL Number: MFCD00868276
• PubChem SID: 180681308
• PubChem CID: 25495

CALCULATED PROPERTIES

• Log P: 2.3525105
• Molar Refractivity: 147.0212 cm^3
• Polarizability: 57.66305 Å^3
• Polar Surface Area: 186.22 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false
• Acid pKa: 10.21919
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 2.3439696
• LogD (pH = 7.4): 2.3517454

PROPERTIES

Physical Property

• Melting Point: 133-136°C

Safety Information

• TSCA Listed: 否