![CAS 198080-37-4 8-BROMO-5′-O-(4,4′-DIMETHOXYTRITYL)-N2-DIMETHYLAMINOMETHYLENE-2′-DEOXYGUANOSINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/198080-37-4.gif)
CAS RN: 198080-37-4
8-BROMO-5′-O-(4,4′-DIMETHOXYTRITYL)-N2-DIMETHYLAMINOMETHYLENE-2′-DEOXYGUANOSINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE
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.20251124 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS198080-37-4
- Purity/Analytical Methods: >99.0%
198080-37-4 / N'-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-bromo-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
Basic Information
CAS
198080-37-4
Multi CAS
No
Molecular Formula
C43H52BrN8O7P
Molecular Weight
903.800000
Exact Mass
902.288000
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C6=C(C(=O)NC(=N6)/N=C/N(C)C)N=C5Br
InChI
InChI=1S/C43H52BrN8O7P/c1-28(2)52(29(3)4)60(57-24-12-23-45)59-35-25-37(51-39-38(47-41(51)44)40(53)49-42(48-39)46-27-50(5)6)58-36(35)26-56-43(30-13-10-9-11-14-30,31-15-19-33(54-7)20-16-31)32-17-21-34(55-8)22-18-32/h9-11,13-22,27-29,35-37H,12,24-26H2,1-8H3,(H,48,49,53)/b46-27+/t35-,36+,37+,60?/m0/s1
InChIKey
DPMKOTCSDJUGJE-JXFDYHEJSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
27
Fraction Csp3
0.42
Rotatable bonds
19
H-bond acceptors
13
H-bond donors
1
Molar refractivity
234.56
TPSA
161.58
LogP / Solubility
WLOGP
8.08
MLOGP
7.19
XLogP3
6.5
Consensus LogP
7.26
Log S (ESOL)
-9.61
Class (ESOL)
Insoluble
Log S (Ali)
-12.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5
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
7.5
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