Nicotinamide-N(6)-(N-(6-aminohexyl)carbamoylmethyl)adenine dinucleotide
[CAS# 52213-58-8]

Identification

• Name: Nicotinamide-N(6)-(N-(6-aminohexyl)carbamoylmethyl)adenine dinucleotide
• Synonyms: (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-[6-[[2-(6-Aminohexylamino)-2-Oxo-Ethyl]Amino]Purin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-2-(3-Carbamoylpyridin-1-Ium-1-Yl)-4-Hydroxy-Tetrahydrofuran-3-Olate; (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-[6-[[2-(6-Aminohexylamino)-2-Oxoethyl]Amino]-9-Purinyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxymethyl]-2-(3-Carbamoyl-1-Pyridin-1-Iumyl)-4-Hydroxy-3-Tetrahydrofuranolate; (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-[6-[[2-(6-Aminohexylamino)-2-Keto-Ethyl]Amino]Purin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-2-(3-Carbamoylpyridin-1-Ium-1-Yl)-4-Hydroxy-Tetrahydrofuran-3-Olate
• Molecular Formula: C₂₉H₄₃N₉O₁₅P₂
• Molecular Weight: 819.66
• CAS Registry Number: 52213-58-8
• 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)C(=O)N)[C@H]([O-])[C@@H]3O)(=O)O)(=O)O)[N]4C5=C(N=C4)C(=NC=N5)NCC(=O)NCCCCCCN
• InChI: 1S/C29H43N9O15P2/c30-7-3-1-2-4-8-32-19(39)10-33-26-20-27(35-14-34-26)38(15-36-20)29-24(43)22(41)18(52-29)13-50-55(47,48)53-54(45,46)49-12-17-21(40)23(42)28(51-17)37-9-5-6-16(11-37)25(31)44/h5-6,9,11,14-15,17-18,21-24,28-29,40-41,43H,1-4,7-8,10,12-13,30H2,(H2,31,44)(H,32,39)(H,45,46)(H,47,48)(H,33,34,35)/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1
• InChIKey: GABPYIIHWMAIPB-QEFSYXKZSA-N