Dihydronicotinamide-adenine dinucleotide phosphate
[CAS# 53-57-6]

Identification

• Name: Dihydronicotinamide-adenine dinucleotide phosphate
• Synonyms: [(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,5R)-5-(3-Carbamoyl-4H-Pyridin-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Hydrogen Phosphate; [(2R,3R,4R,5R)-5-(6-Amino-9-Purinyl)-3-Hydroxy-4-Phosphonooxy-2-Tetrahydrofuranyl]Methyl [[(2R,3S,4R,5R)-5-(3-Carbamoyl-4H-Pyridin-1-Yl)-3,4-Dihydroxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl] Hydrogen Phosphate; [[(2R,3S,4R,5R)-5-(3-Aminocarbonyl-4H-Pyridin-1-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Oxolan-2-Yl]Methyl Hydrogen Phosphate
• Molecular Formula: C₂₁H₃₀N₇O₁₇P₃
• Molecular Weight: 745.43
• CAS Registry Number: 53-57-6
• EINECS: 200-177-6
• SMILES: [C@H]3([N]2C1=C(C(=NC=N1)N)N=C2)[C@@H]([C@H](O)[C@H](O3)CO[P](O[P](OC[C@H]5O[C@@H](N4C=C(C(=O)N)CC=C4)[C@@H]([C@@H]5O)O)(=O)O)(=O)O)O[P](=O)(O)O
• InChI: 1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: ACFIXJIJDZMPPO-NNYOXOHSSA-N

Properties

• Density: 2.283g/cm³ (Cal.)
• Boiling point: 1175.129°C at 760 mmHg (Cal.)
• Flash point: 664.494°C (Cal.)

References

• (1): Blodgett et al.. Unusual transformations in the biosynthesis of the antibiotic phosphinothricin tripeptide, Nature Chemical Biology, 2007