3-Benzoylpyridine-adenine dinucleotide
[CAS# 104076-88-2]

Identification

• Name: 3-Benzoylpyridine-adenine dinucleotide
• Synonyms: [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,5R)-5-[3-(Benzoyl)-4H-Pyridin-1-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methyl [[(2R,3S,4R,5R)-3,4-Dihydroxy-5-[3-(Oxo-Phenylmethyl)-4H-Pyridin-1-Yl]-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl] Hydrogen Phosphate; [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methyl [[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(3-Phenylcarbonyl-4H-Pyridin-1-Yl)Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl] Hydrogen Phosphate
• Molecular Formula: C₂₇H₃₂N₆O₁₄P₂
• Molecular Weight: 726.53
• CAS Registry Number: 104076-88-2
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](OC[C@H]4O[C@@H](N3C=C(C(=O)C2=CC=CC=C2)CC=C3)[C@H](O)[C@@H]4O)(=O)O)(=O)O)[N]5C6=C(N=C5)C(=NC=N6)N
• InChI: 1S/C27H32N6O14P2/c28-24-18-25(30-12-29-24)33(13-31-18)27-23(38)21(36)17(46-27)11-44-49(41,42)47-48(39,40)43-10-16-20(35)22(37)26(45-16)32-8-4-7-15(9-32)19(34)14-5-2-1-3-6-14/h1-6,8-9,12-13,16-17,20-23,26-27,35-38H,7,10-11H2,(H,39,40)(H,41,42)(H2,28,29,30)/t16-,17-,20-,21-,22-,23-,26-,27-/m1/s1
• InChIKey: PDQBXNVFMIWCME-XXQHZGKUSA-N

Properties

• Density: 1.932g/cm³ (Cal.)
• Boiling point: 1037.828°C at 760 mmHg (Cal.)
• Flash point: 581.457°C (Cal.)