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CAS 154771-33-2 N-[1-[5-O-[Bis(4-methoxyphenyl)phenylmethyl]-2-deoxy-2-fluoro-beta-D-arabinofuranosyl]-1,2-dihydro-2-oxo-4-pyrimidinyl]benzamide molecular structure lightbox
CAS RN: 154771-33-2

N-[1-[5-O-[Bis(4-methoxyphenyl)phenylmethyl]-2-deoxy-2-fluoro-beta-D-arabinofuranosyl]-1,2-dihydro-2-oxo-4-pyrimidinyl]benzamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250415 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS154771-33-2
  • Purity/Analytical Methods: >99.0%
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154771-33-2 / N-[1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

Standard CAS: 154771-33-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154771-33-2
Multi CAS
No
Molecular Formula
C37H34FN3O7
Molecular Weight
651.700000
Exact Mass
651.238079
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@@H]([C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)F)O
InChI
InChI=1S/C37H34FN3O7/c1-45-28-17-13-26(14-18-28)37(25-11-7-4-8-12-25,27-15-19-29(46-2)20-16-27)47-23-30-33(42)32(38)35(48-30)41-22-21-31(40-36(41)44)39-34(43)24-9-5-3-6-10-24/h3-22,30,32-33,35,42H,23H2,1-2H3,(H,39,40,43,44)/t30-,32+,33-,35-/m1/s1
InChIKey
RAIBEZUVTIPFOJ-SHERYBNQSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
30
Fraction Csp3
0.22
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
2
Molar refractivity
175.97
TPSA
121.14

LogP / Solubility

WLOGP
5.12
MLOGP
4.56
XLogP3
5.9
Consensus LogP
5.19
Log S (ESOL)
-6.84
Class (ESOL)
Insoluble
Log S (Ali)
-8.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.46
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)
-3.06

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
7.5

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