CAS No.1184-16-3,BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE SODIUM SALT Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1184-16-3
Name:	BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE SODIUM SALT
Article Data:	1

Formula:	C₂₁H₂₈N₇O₁₇P₃.Na
Molecular Weight:	765.393
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;
EINECS:	214-664-6
Melting Point:	175-178 °C
Solubility:	H₂O: 50 mg/mL
Appearance:	off-white to yellow powder
Hazard Symbols:	XnXi
Risk Codes:	36/37/38
Safety:	22-24/25-37/39-36-26
PSA:	399.88000
LogP:	-0.74100

Synthetic route

: sodium β-nicotinamide adenine dinucleotide phosphate

: 1184-16-3
β-nicotinamide adenine dinucleotide phosphate sodium salt

Conditions

Conditions	Yield
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

Conditions	Yield
With cyanide(1-); deuterium	92%

: 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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%

Yield

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

Conditions	Yield
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

Conditions	Yield
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%

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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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