5-(3-Carboxy-3-Hydroxypropyl)Nicotinamide Adenine Dinucleotide
[CAS# 68889-85-0]

Identification

• Name: 5-(3-Carboxy-3-Hydroxypropyl)Nicotinamide Adenine Dinucleotide
• Synonyms: (2S)-4-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]-5-Carbamoyl-Pyridin-1-Ium-3-Yl]-2-Hydroxy-Butanoate; (2S)-4-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]-5-Carbamoyl-3-Pyridin-1-Iumyl]-2-Hydroxybutanoate; (2S)-4-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]-5-Carbamoyl-Pyridin-1-Ium-3-Yl]-2-Hydroxy-Butyrate
• Molecular Formula: C₂₅H₃₃N₇O₁₇P₂
• Molecular Weight: 765.52
• CAS Registry Number: 68889-85-0
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CO[P](O[P](OC[C@H]3O[C@@H]([N+]2=CC(=CC(=C2)CC[C@H](O)C([O-])=O)C(=O)N)[C@H](O)[C@@H]3O)(=O)O)(=O)O)[N]4C5=C(N=C4)C(=NC=N5)N
• InChI: 1S/C25H33N7O17P2/c26-20-15-22(29-8-28-20)32(9-30-15)24-19(37)17(35)14(48-24)7-46-51(43,44)49-50(41,42)45-6-13-16(34)18(36)23(47-13)31-4-10(1-2-12(33)25(39)40)3-11(5-31)21(27)38/h3-5,8-9,12-14,16-19,23-24,33-37H,1-2,6-7H2,(H6-,26,27,28,29,38,39,40,41,42,43,44)/t12-,13+,14+,16+,17+,18+,19+,23+,24+/m0/s1
• InChIKey: PLMTVPOYALSQOL-AMUFZZJCSA-N