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[ CAS No. 1184-16-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1184-16-3
Chemical Structure| 1184-16-3
Structure of 1184-16-3 * Storage: {[proInfo.prStorage]}
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For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 1184-16-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1184-16-3 ]

SDS Specification
Alternatived Products of [ 1184-16-3 ]

Product Details of [ 1184-16-3 ]

CAS No. :1184-16-3 MDL No. :MFCD00036973
Formula : C21H27N7NaO17P3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 765.39 Pubchem ID :-
Synonyms :
Sodium NADP
Chemical Name :Sodium (2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-((((((((2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-4-hydroxytetrahydrofuran-3-yl hydrogen phosphate

Calculated chemistry of [ 1184-16-3 ]

Physicochemical Properties

Num. heavy atoms : 49
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.48
Num. rotatable bonds : 13
Num. H-bond acceptors : 20.0
Num. H-bond donors : 7.0
Molar Refractivity : 148.8
TPSA : 399.88 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -15.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : -22.09
Log Po/w (XLOGP3) : -7.02
Log Po/w (WLOGP) : -2.66
Log Po/w (MLOGP) : -5.49
Log Po/w (SILICOS-IT) : -7.57
Consensus Log Po/w : -8.97

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 0.47
Solubility : 2250.0 mg/ml ; 2.94 mol/l
Class : Highly soluble
Log S (Ali) : -0.66
Solubility : 166.0 mg/ml ; 0.217 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 2.96
Solubility : 698000.0 mg/ml ; 912.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.31

Safety of [ 1184-16-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1184-16-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1184-16-3 ]

[ 1184-16-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 1184-16-3 ]
  • <4-2H1>NADP [ No CAS ]
Reference： [1]Journal of the Chemical Society. Chemical communications,1991,p. 976 - 979
  • 2
  • sodium β-nicotinamide adenine dinucleotide phosphate [ No CAS ]
  • [ 1184-16-3 ]
Reference： [1]Agricultural and Biological Chemistry,1980,vol. 44,p. 61 - 68
  • 3
  • [ 1184-16-3 ]
  • [ 26852-07-3 ]
Reference： [1]Journal of the Chemical Society. Chemical communications,1991,p. 976 - 979
  • 4
  • 5-(3-acetamidopropyl)nicotinic acid [ No CAS ]
  • [ 1184-16-3 ]
  • 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 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 5
  • 5-(3-t-Boc-aminopropyl)nicotinic acid [ No CAS ]
  • [ 1184-16-3 ]
  • C29H43N7O20P3(1+) [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 6
  • 5-(3-aminopropyl)nicotinic acid [ No CAS ]
  • [ 1184-16-3 ]
  • 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 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 7
  • 5-(3-hydroxypropyl)nicotinic acid [ No CAS ]
  • [ 1184-16-3 ]
  • 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 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 8
  • 5-(3-azidopropyl)nicotinic acid [ No CAS ]
  • [ 1184-16-3 ]
  • 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 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 9
  • [ 27828-71-3 ]
  • [ 1184-16-3 ]
  • 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 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 10
  • [ 1184-16-3 ]
  • [ 82817-65-0 ]
  • 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 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 11
  • 5-thiomethyl nicotinic acid [ No CAS ]
  • [ 1184-16-3 ]
  • 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 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 12
  • [ 59-67-6 ]
  • [ 1184-16-3 ]
  • 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-3-carboxylic acid [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 13
  • [ 1184-16-3 ]
  • C21H28BrN7O17P3(1+) [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 14
  • [ 1184-16-3 ]
  • C21H27BrN6O18P3(1+) [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610
  • 15
  • [ 1184-16-3 ]
  • C21H26BrN9O18P3(1+) [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 3593 - 3610

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Similar Product of
[ 1184-16-3 ]

Chemical Structure| 53-59-8

A181468[ 53-59-8 ]

1-((2R,3R,4S,5R)-5-((((((((2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)-3-carbamoylpyridin-1-ium

Reason: Free-salt

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A386516[ 68141-45-7 ]

NADP monopotassium salt

Reason: Derivatives