![CAS 140712-82-9 (N6-BENZOYL)-5′-O-[(N,N-DIISOPROPYLAMINO)-(2-CYANOETHOXY)PHOSPHINYL]-3′-O-(4,4′-DIMETHOXYTRITYL)-2′-DEOXYADENOSINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/140712-82-9.gif)
CAS RN: 140712-82-9
(N6-BENZOYL)-5′-O-[(N,N-DIISOPROPYLAMINO)-(2-CYANOETHOXY)PHOSPHINYL]-3′-O-(4,4′-DIMETHOXYTRITYL)-2′-DEOXYADENOSINE
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.20250601 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS140712-82-9
- Purity/Analytical Methods: >99.0%
140712-82-9 / N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
Basic Information
CAS
140712-82-9
Multi CAS
No
Molecular Formula
C47H52N7O7P
Molecular Weight
857.900000
Exact Mass
857.366584
SMILES
CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)OC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC
InChI
InChI=1S/C47H52N7O7P/c1-32(2)54(33(3)4)62(58-27-13-26-48)59-29-41-40(28-42(60-41)53-31-51-43-44(49-30-50-45(43)53)52-46(55)34-14-9-7-10-15-34)61-47(35-16-11-8-12-17-35,36-18-22-38(56-5)23-19-36)37-20-24-39(57-6)25-21-37/h7-12,14-25,30-33,40-42H,13,27-29H2,1-6H3,(H,49,50,52,55)/t40-,41+,42+,62?/m0/s1
InChIKey
JMABKCCHUAJFJE-AKWFTNRHSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
33
Fraction Csp3
0.34
Rotatable bonds
19
H-bond acceptors
13
H-bond donors
1
Molar refractivity
236.6
TPSA
155.11
LogP / Solubility
WLOGP
9.05
MLOGP
8.05
XLogP3
6.8
Consensus LogP
7.97
Log S (ESOL)
-10
Class (ESOL)
Insoluble
Log S (Ali)
-13.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.03
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)
-1.53
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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