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CAS 4546-72-9 N-Benzoyl-2′-deoxy-adenosine molecular structure lightbox
CAS RN: 4546-72-9

N-Benzoyl-2′-deoxy-adenosine

  • Product code: SSC-153186
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 4546-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Shenzhen Inquiry

4546-72-9 / N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

Standard CAS: 4546-72-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4546-72-9
Multi CAS
Yes
Molecular Formula
C17H17N5O4
Molecular Weight
355.300000
Exact Mass
355.128054
InChI
InChI=1S/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1
InChIKey
PIXHJAPVPCVZSV-YNEHKIRRSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
91.34
TPSA
122.39

LogP / Solubility

WLOGP
0.72
MLOGP
0.65
XLogP3
0.2
Consensus LogP
0.52
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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