![CAS 117961-29-2 Adenosine 5′-Triphosphate P3-[1-(2-Nitrophenyl)ethyl Ester] Trisodium Salt molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a3225-jpgcontextbwfzdgvyfhjvb3r8mtg4mjh8aw1hz2uvanblz3xozwmvagqxlzkwodg3mzuznzk0odyvqtmymjuuanbnfdgznge4nmjjztdkotg4mduwztjhyme4nwzkzjuzn2yyotdkzgu3mjljotmxnjazmgzknwfjngizogjkmzezzjy.jpeg)
CAS RN: 117961-29-2
Adenosine 5′-Triphosphate P3-[1-(2-Nitrophenyl)ethyl Ester] Trisodium Salt
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260209 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: ICTA3225
- Purity/Analytical Methods: >97.0%(HPLC)
117961-29-2 / trisodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [1-(2-nitrophenyl)ethoxy-oxidophosphoryl] phosphate
Adenosine 5'-triphosphoric acid gamma-[1-(2-nitrophenyl)ethyl]alpha,beta,gamma-trisodium salt | Adenosine 5'-Triphosphate P3-[1-(2-Nitrophenyl)ethyl Ester] Trisodium Salt | Adenosine 5'-(tetrahydrogen triphosphate), P''-[1-(2-nitrophenyl)ethyl] ester, trisodium salt
Basic Information
CAS
117961-29-2
Multi CAS
Yes
Molecular Formula
C18H20N6Na3O15P3
Molecular Weight
722.300000
Exact Mass
721.989258
SMILES
CC(C1=CC=CC=C1[N+](=O)[O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O.[Na+].[Na+].[Na+]
InChI
InChI=1S/C18H23N6O15P3.3Na/c1-9(10-4-2-3-5-11(10)24(27)28)37-41(31,32)39-42(33,34)38-40(29,30)35-6-12-14(25)15(26)18(36-12)23-8-22-13-16(19)20-7-21-17(13)23;;;/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21);;;/q;3*+1/p-3/t9?,12-,14-,15-,18-;;;/m1.../s1
InChIKey
MDIHGLQHFXDYKV-LLSCZPFRSA-K
Synonyms
Adenosine 5'-triphosphoric acid gamma-[1-(2-nitrophenyl)ethyl]alpha,beta,gamma-trisodium salt
Adenosine 5'-Triphosphate P3-[1-(2-Nitrophenyl)ethyl Ester] Trisodium Salt
Adenosine 5'-(tetrahydrogen triphosphate), P''-[1-(2-nitrophenyl)ethyl] ester, trisodium salt
trisodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [1-(2-nitrophenyl)ethoxy-oxidophosphoryl] phosphate
A3225
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
15
Fraction Csp3
0.39
Rotatable bonds
12
H-bond acceptors
20
H-bond donors
3
Molar refractivity
129.2
TPSA
319.76
LogP / Solubility
WLOGP
-9.82
MLOGP
-8.58
XLogP3
-9.82
Consensus LogP
-9.41
Log S (ESOL)
2.41
Class (ESOL)
Highly soluble
Log S (Ali)
1.61
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.36
Class (SILICOS-IT)
Highly 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)
-14.1
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
8.5
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