![CAS 53034-79-0 S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-tetradec-11-enethioate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53034-79-0.gif)
CAS RN: 53034-79-0
S-[2-[3-[[(2R)-4-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-tetradec-11-enethioate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260520 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS53034-79-0
- Purity/Analytical Methods: >99.0%
53034-79-0 / S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-(3,4-dihydroxyphenyl)prop-2-enethioate
Basic Information
CAS
53034-79-0
Multi CAS
Yes
Molecular Formula
C30H42N7O19P3S
Molecular Weight
929.700000
Exact Mass
929.146904
InChI
InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)
InChIKey
QHRGJMIMHCLHRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
15
Fraction Csp3
0.47
Rotatable bonds
21
H-bond acceptors
21
H-bond donors
11
Molar refractivity
205.9
TPSA
404.09
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.1
XLogP3
-4.3
Consensus LogP
-1.54
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
Class (SILICOS-IT)
Insoluble
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)
-8.54
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
Customers Also Viewed
-
6-HYDROXY-2-(1-METHYLETHYL)-5-NITRO-4(3H)-PYRIMIDINONE
- CAS RN: 53039-34-2
- Product Code: SSC-160220
-
4,6-DICHLORO-2-(1-METHYLETHYL)-5-NITROPYRIMIDINE
- CAS RN: 53039-35-3
- Product Code: SSC-160221
-
-
4-METHOXY-4′-METHYLBIPHENYL
- CAS RN: 53040-92-9
- Product Code: starshine_CAS53040-92-9
- Purity/Analytical method: >99.0%
-
-
![CAS 53039-62-6 2-(4-methoxybenzyl)-1H-benzo[d]imidazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53039-62-6.gif)
