![CAS 53-59-8 β-Nicotinamide Adenine Dinucleotide Phosphate [for Biochemical Research] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/n0943-jpgcontextbwfzdgvyfhjvb3r8ndi3mjz8aw1hz2uvanblz3xoymuvadq3lzg5mze3ndmxnza1otavtja5ndmuanbnfgyxoduxmtg0ytzhzjlkyzziogm3ownlzguymta5yjliytm1ngmzzgnhotczmjc4zwq5ngqwzdzingq1mgq0ytm.jpeg)
CAS RN: 53-59-8
β-Nicotinamide Adenine Dinucleotide Phosphate [for Biochemical Research]
Product Availability
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4 package records0 with current stock1 grade group
- Product code: ICTN0943
- Purity/Analytical Methods: >83.0%(HPLC)
53-59-8 / [[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Basic Information
CAS
53-59-8
Multi CAS
Yes
Molecular Formula
C21H28N7O17P3
Molecular Weight
743.400000
Exact Mass
743.075453
InChI
InChI=1S/C21H28N7O17P3/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)
InChIKey
XJLXINKUBYWONI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
19
H-bond donors
8
Molar refractivity
148.07
TPSA
367.62
LogP / Solubility
WLOGP
-3.53
MLOGP
-3.04
XLogP3
-7.1
Consensus LogP
-4.56
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
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)
-9.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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