CAS RN: 140712-81-8
N-Isobutyryl-3′-O-(4,4′-diMethoxytrityl)-2′-deoxyguanosine
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.20250901 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS140712-81-8
- Purity/Analytical Methods: >99.0%
140712-81-8 / N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
Basic Information
CAS
140712-81-8
Multi CAS
No
Molecular Formula
C35H37N5O7
Molecular Weight
639.700000
Exact Mass
639.269299
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)CO)OC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(28(19-41)46-29)47-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43)/t27-,28+,29+/m0/s1
InChIKey
FRMKNQDKTCCNED-ZGIBFIJWSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
27
Fraction Csp3
0.31
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
3
Molar refractivity
174.41
TPSA
149.82
LogP / Solubility
WLOGP
4.39
MLOGP
3.91
XLogP3
4.1
Consensus LogP
4.13
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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