CAS RN: 190834-10-7
5′-O-DMT-N6-iBu-dA
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.20251119 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: LINO929101
190834-10-7 / N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-2-methylpropanamide
Basic Information
CAS
190834-10-7
Multi CAS
No
Molecular Formula
C35H37N5O6
Molecular Weight
623.700000
Exact Mass
623.274384
SMILES
CC(C)C(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O
InChI
InChI=1S/C35H37N5O6/c1-22(2)34(42)39-32-31-33(37-20-36-32)40(21-38-31)30-18-28(41)29(46-30)19-45-35(23-8-6-5-7-9-23,24-10-14-26(43-3)15-11-24)25-12-16-27(44-4)17-13-25/h5-17,20-22,28-30,41H,18-19H2,1-4H3,(H,36,37,39,42)/t28-,29+,30+/m0/s1
InChIKey
LVBIHUHWVGOJFS-FRXPANAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
27
Fraction Csp3
0.31
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
2
Molar refractivity
171.59
TPSA
129.85
LogP / Solubility
WLOGP
5.1
MLOGP
4.53
XLogP3
4.2
Consensus LogP
4.61
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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