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CAS 168611-18-5 5-Me-2′-OMe-U-CE Phosphoramidite molecular structure lightbox
CAS RN: 168611-18-5

5-Me-2′-OMe-U-CE Phosphoramidite

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250708 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS168611-18-5
  • Purity/Analytical Methods: >99.0%
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168611-18-5 / 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 168611-18-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168611-18-5
Multi CAS
No
Molecular Formula
C41H51N4O9P
Molecular Weight
774.800000
Exact Mass
774.339366
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O[P@@](N(C(C)C)C(C)C)OCCC#N)OC
InChI
InChI=1S/C41H51N4O9P/c1-27(2)45(28(3)4)55(52-24-12-23-42)54-36-35(53-39(37(36)50-8)44-25-29(5)38(46)43-40(44)47)26-51-41(30-13-10-9-11-14-30,31-15-19-33(48-6)20-16-31)32-17-21-34(49-7)22-18-32/h9-11,13-22,25,27-28,35-37,39H,12,24,26H2,1-8H3,(H,43,46,47)/t35-,36-,37-,39-,55-/m1/s1
InChIKey
GMJRPRHRYILEOK-GOOCJMEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
24
Fraction Csp3
0.44
Rotatable bonds
18
H-bond acceptors
12
H-bond donors
1
Molar refractivity
209.12
TPSA
146.5

LogP / Solubility

WLOGP
6.44
MLOGP
5.74
XLogP3
5.2
Consensus LogP
5.79
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-10.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.21
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)
-2.87

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
7.5

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