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CAS 176755-84-3 5′-O-(4,4′-Dimethoxytrityl)-N4-isobutyryl-5-methyl-2′-deoxycytidine molecular structure lightbox
CAS RN: 176755-84-3

5′-O-(4,4′-Dimethoxytrityl)-N4-isobutyryl-5-methyl-2′-deoxycytidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250902 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: LINO929100
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176755-84-3 / N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]-2-methylpropanamide

Standard CAS: 176755-84-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176755-84-3
Multi CAS
No
Molecular Formula
C35H39N3O7
Molecular Weight
613.700000
Exact Mass
613.278801
SMILES
CC1=CN(C(=O)N=C1NC(=O)C(C)C)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O
InChI
InChI=1S/C35H39N3O7/c1-22(2)33(40)36-32-23(3)20-38(34(41)37-32)31-19-29(39)30(45-31)21-44-35(24-9-7-6-8-10-24,25-11-15-27(42-4)16-12-25)26-13-17-28(43-5)18-14-26/h6-18,20,22,29-31,39H,19,21H2,1-5H3,(H,36,37,40,41)/t29-,30+,31+/m0/s1
InChIKey
HQHCYLYMTISUFE-OJDZSJEKSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.34
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
2
Molar refractivity
169.5
TPSA
121.14

LogP / Solubility

WLOGP
4.82
MLOGP
4.29
XLogP3
4.5
Consensus LogP
4.54
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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