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beta-Nicotinamide adenine dinucleotide phosphate sodium salt
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Name

beta-Nicotinamide adenine dinucleotide phosphate sodium salt

 EINECS 214-664-6
CAS No. 1184-16-3 Density N/A
PSA 399.88000 LogP -0.74100
Solubility H2O: 50 mg/mL Melting Point 175-178 °C
Formula C21H28N7O17P3.Na Boiling Point N/A
Molecular Weight 765.393 Flash Point N/A
Transport Information N/A Appearance off-white to yellow powder
Safety 22-24/25-37/39-36-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1184-16-3 (BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE SODIUM SALT) Hazard Symbols HarmfulXnIrritantXi
Synonyms

5'-ester with3-(aminocarbonyl)-1-b-D-ribofuranosylpyridinium, inner salt, monosodium salt (9CI);5'-ester with 3-(aminocarbonyl)-1-b-D-ribofuranosylpyridinium hydroxide, inner salt,2'-(dihydrogen phosphate), monosodium salt;Adenosine 5'-(trihydrogendiphosphate), P'?;5'-esterwith 3-(aminocarbonyl)-1-b-D-ribofuranosylpyridinium, inner salt, 2'-(dihydrogen phosphate),monosodium salt;NSC 20273;Sodium NADP;

Article Data 1

beta-Nicotinamide adenine dinucleotide phosphate sodium salt Synthetic route

sodium β-nicotinamide adenine dinucleotide phosphate

1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

Conditions
ConditionsYield
With metaphosphate In water at 37℃; for 2h; enzyme from Brevibacterium ammoniagenes, MgCl2, (Tris)-HCl buffer (pH 7.0);
1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

<4-2H1>NADP

Conditions
ConditionsYield
With cyanide(1-); deuterium92%

5-(3-aminopropyl)nicotinic acid

1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxyhydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-5-(3-aminopropyl)-3-carboxylic acid

Conditions
ConditionsYield
Stage #1: 5-(3-aminopropyl)nicotinic acid With sodium hydroxide In water at 37℃; for 1h; pH=4; Inert atmosphere;
Stage #2: β-nicotinamide adenine dinucleotide phosphate sodium salt In water for 0.0833333h; pH=4; Inert atmosphere;
Stage #3: With Aplysia californica ADP-ribosyl cyclase In water at 37℃; for 6h; pH=4; Inert atmosphere; Enzymatic reaction;		66%
27828-71-3

5-hydroxynicotinic acid

1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxyhydroxyphosphoryl]oxyhydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-5-hydroxy-3-carboxylic acid

Conditions
ConditionsYield
Stage #1: 5-hydroxynicotinic acid With sodium hydroxide In water at 37℃; for 1h; pH=4; Inert atmosphere;
Stage #2: β-nicotinamide adenine dinucleotide phosphate sodium salt In water for 0.0833333h; pH=4; Inert atmosphere;
Stage #3: With Aplysia californica ADP-ribosyl cyclase In water at 37℃; for 2h; pH=4; Inert atmosphere; Enzymatic reaction;		63%

5-(3-hydroxypropyl)nicotinic acid

1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxyhydroxyphosphoryl]oxyhydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-5-(3-hydroxypropyl)-3-carboxylic acid

Conditions
ConditionsYield
Stage #1: 5-(3-hydroxypropyl)nicotinic acid With sodium hydroxide In water at 37℃; for 1h; pH=4; Inert atmosphere;
Stage #2: β-nicotinamide adenine dinucleotide phosphate sodium salt In water for 0.0833333h; pH=4; Inert atmosphere;
Stage #3: With Aplysia californica ADP-ribosyl cyclase In water at 37℃; for 4h; pH=4; Inert atmosphere; Enzymatic reaction;		59%

5-(3-acetamidopropyl)nicotinic acid

1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxyhydroxyphosphoryl]oxyhydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-5-(3-acetamidopropyl)-3-carboxylic acid

Conditions
ConditionsYield
Stage #1: 5-(3-acetamidopropyl)nicotinic acid With sodium hydroxide In water at 37℃; for 1h; pH=4; Inert atmosphere;
Stage #2: β-nicotinamide adenine dinucleotide phosphate sodium salt In water for 0.0833333h; pH=4; Inert atmosphere;
Stage #3: With Aplysia californica ADP-ribosyl cyclase In water at 37℃; for 5h; pH=4; Inert atmosphere; Enzymatic reaction;		58%

5-(3-azidopropyl)nicotinic acid

1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxyhydroxyphosphoryl]oxyhydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-5-(3-azidopropyl)-3-carboxylic acid

Conditions
ConditionsYield
Stage #1: 5-(3-azidopropyl)nicotinic acid With sodium hydroxide In water at 37℃; for 1h; pH=4; Inert atmosphere;
Stage #2: β-nicotinamide adenine dinucleotide phosphate sodium salt In water for 0.0833333h; pH=4; Inert atmosphere;
Stage #3: With Aplysia californica ADP-ribosyl cyclase In water at 37℃; for 5h; pH=4; Inert atmosphere; Enzymatic reaction;		52%

5-thiomethyl nicotinic acid

1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxyhydroxyphosphoryl]oxyhydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-5-thiomethyl-3-carboxylic acid

Conditions
ConditionsYield
Stage #1: 5-thiomethyl nicotinic acid With sodium hydroxide In water; dimethyl sulfoxide at 37℃; for 1h; pH=4; Inert atmosphere;
Stage #2: β-nicotinamide adenine dinucleotide phosphate sodium salt In water; dimethyl sulfoxide for 0.0833333h; pH=4; Inert atmosphere;
Stage #3: With Aplysia californica ADP-ribosyl cyclase In water; dimethyl sulfoxide at 37℃; for 2h; pH=4; Inert atmosphere; Enzymatic reaction;		51%
1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

C21H28BrN7O17P3(1+)

Conditions
ConditionsYield
With bromine; sodium acetate at 20℃; for 3h; pH=4.75; Inert atmosphere;51%
1184-16-3

β-nicotinamide adenine dinucleotide phosphate sodium salt

82817-65-0

3-carboxy-5-acetylaminopyridine

1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxyhydroxyphosphoryl]oxyhydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-5-acetamido-3-carboxylic acid

Conditions
ConditionsYield
Stage #1: 3-carboxy-5-acetylaminopyridine With sodium hydroxide In water at 37℃; for 1h; pH=4; Inert atmosphere;
Stage #2: β-nicotinamide adenine dinucleotide phosphate sodium salt In water for 0.0833333h; pH=4; Inert atmosphere;
Stage #3: With Aplysia californica ADP-ribosyl cyclase In water at 37℃; for 4h; pH=4; Inert atmosphere; Enzymatic reaction;		47%

beta-Nicotinamide adenine dinucleotide phosphate sodium salt Specification

The cas register number of beta-Nicotinamide adenine dinucleotide phosphate sodium salt is 1184-16-3. It also can be called as Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate),5',5'-ester with 3-(aminocarbonyl)-1-beta-d-ribofuranosylpyridini um hydroxide, inner salt, monosodium salt and the Systematic name about this chemical is potassium [[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Physical properties about beta-Nicotinamide adenine dinucleotide phosphate sodium salt are: (1)H-Bond Donor: 7; (2)H-Bond Acceptor: 21; (3)Rotatable Bond Count: 13; (4)Tautomer Count: 6; (5)Exact Mass: 781.031334; (6)MonoIsotopic Mass: 781.031334; (7)Topological Polar Surface Area: 370; (8)Heavy Atom Count: 49; (9)Formal Charge: 0; (10)Complexity: 1290; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 8; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 2.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. People do not breathe dust and avoid contact with skin and eyes. People must wear suitable gloves and eye/face protection and suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
1.SMILES: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N.[Na+]
2.InChI: InChI=1/C21H28N7O17P3.Na/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;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39);/q;+1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1 
3.InChIKey: JNUMDLCHLVUHFS-QYZPTAICBK
4.Std. InChI: InChI=1S/C21H28N7O17P3.Na/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;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39);/q;+1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1

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