![CAS 198080-38-5 5-(E-2-CARBOMETHOXYVINYL)-5′-O-(4,4′-DIMETHOXYTRITYL)-2′-DEOXYURIDINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/198080-38-5.gif)
CAS RN: 198080-38-5
5-(E-2-CARBOMETHOXYVINYL)-5′-O-(4,4′-DIMETHOXYTRITYL)-2′-DEOXYURIDINE, 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.20250829 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS198080-38-5
- Purity/Analytical Methods: >99.0%
198080-38-5 / methyl (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
Basic Information
CAS
198080-38-5
Multi CAS
No
Molecular Formula
C43H51N4O10P
Molecular Weight
814.900000
Exact Mass
814.334281
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)N5C=C(C(=O)NC5=O)/C=C/C(=O)OC
InChI
InChI=1S/C43H51N4O10P/c1-29(2)47(30(3)4)58(55-25-11-24-44)57-37-26-39(46-27-31(14-23-40(48)53-7)41(49)45-42(46)50)56-38(37)28-54-43(32-12-9-8-10-13-32,33-15-19-35(51-5)20-16-33)34-17-21-36(52-6)22-18-34/h8-10,12-23,27,29-30,37-39H,11,25-26,28H2,1-7H3,(H,45,49,50)/b23-14+/t37-,38+,39+,58?/m0/s1
InChIKey
LLJQMTRJAZHOME-JCETUXNQSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
24
Fraction Csp3
0.4
Rotatable bonds
19
H-bond acceptors
13
H-bond donors
1
Molar refractivity
219.25
TPSA
163.57
LogP / Solubility
WLOGP
6.7
MLOGP
5.97
XLogP3
5.6
Consensus LogP
6.09
Log S (ESOL)
-8.16
Class (ESOL)
Insoluble
Log S (Ali)
-11.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.8
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)
-2.94
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
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