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CAS 179486-26-1 5′-O-(4,4-Dimethoxytrityl)-N-[[4-(tert-butyl)phenoxy]acetyl]-2′-O-methylcytidine-3′-(2-cyanoethyl-N,N-diisopropyl)phosphoramidite molecular structure lightbox
CAS RN: 179486-26-1

5′-O-(4,4-Dimethoxytrityl)-N-[[4-(tert-butyl)phenoxy]acetyl]-2′-O-methylcytidine-3′-(2-cyanoethyl-N,N-diisopropyl)phosphoramidite

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250912 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS179486-26-1
  • Purity/Analytical Methods: >99.0%
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179486-26-1 / N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-(4-tert-butylphenoxy)acetamide

Standard CAS: 179486-26-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179486-26-1
Multi CAS
No
Molecular Formula
C52H64N5O10P
Molecular Weight
950.100000
Exact Mass
949.439080
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=CC(=NC2=O)NC(=O)COC3=CC=C(C=C3)C(C)(C)C)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C52H64N5O10P/c1-35(2)57(36(3)4)68(65-32-14-30-53)67-47-44(33-64-52(38-15-12-11-13-16-38,39-19-23-41(60-8)24-20-39)40-21-25-42(61-9)26-22-40)66-49(48(47)62-10)56-31-29-45(55-50(56)59)54-46(58)34-63-43-27-17-37(18-28-43)51(5,6)7/h11-13,15-29,31,35-36,44,47-49H,14,32-34H2,1-10H3,(H,54,55,58,59)/t44-,47-,48-,49-,68?/m1/s1
InChIKey
JRJMGDLRRSEUHM-MVHRPHEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
30
Fraction Csp3
0.42
Rotatable bonds
22
H-bond acceptors
14
H-bond donors
1
Molar refractivity
260.82
TPSA
164.86

LogP / Solubility

WLOGP
9.16
MLOGP
8.15
XLogP3
8.1
Consensus LogP
8.47
Log S (ESOL)
-10.37
Class (ESOL)
Insoluble
Log S (Ali)
-13.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.08
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)
-2.01

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

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