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CAS 251647-49-1 N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)cytidine molecular structure lightbox
CAS RN: 251647-49-1

N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-(2-methoxyethyl)cytidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260218 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS251647-49-1
  • Purity/Analytical Methods: >99.0%
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251647-49-1 / N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

Standard CAS: 251647-49-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
251647-49-1
Multi CAS
No
Molecular Formula
C40H41N3O9
Molecular Weight
707.800000
Exact Mass
707.284280
SMILES
COCCO[C@@H]1[C@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O
InChI
InChI=1S/C40H41N3O9/c1-47-24-25-50-36-35(44)33(52-38(36)43-23-22-34(42-39(43)46)41-37(45)27-10-6-4-7-11-27)26-51-40(28-12-8-5-9-13-28,29-14-18-31(48-2)19-15-29)30-16-20-32(49-3)21-17-30/h4-23,33,35-36,38,44H,24-26H2,1-3H3,(H,41,42,45,46)/t33-,35-,36-,38-/m1/s1
InChIKey
PRAZQDMVAGLVKR-XHOUGWTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
30
Fraction Csp3
0.28
Rotatable bonds
15
H-bond acceptors
11
H-bond donors
2
Molar refractivity
192.69
TPSA
139.6

LogP / Solubility

WLOGP
4.81
MLOGP
4.29
XLogP3
5.3
Consensus LogP
4.8
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-8.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.05
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)
-3.62

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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