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CAS 69293-36-3 Adenosine, N-benzoyl-, 2′,3′-diacetate molecular structure lightbox
CAS RN: 69293-36-3

Adenosine, N-benzoyl-, 2′,3′-diacetate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251230 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS69293-36-3
  • Purity/Analytical Methods: >99.0%
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69293-36-3 / [(2R,3R,4R,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate

Standard CAS: 69293-36-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69293-36-3
Multi CAS
Yes
Molecular Formula
C21H21N5O7
Molecular Weight
455.400000
Exact Mass
455.144098
InChI
InChI=1S/C21H21N5O7/c1-11(28)31-16-14(8-27)33-21(17(16)32-12(2)29)26-10-24-15-18(22-9-23-19(15)26)25-20(30)13-6-4-3-5-7-13/h3-7,9-10,14,16-17,21,27H,8H2,1-2H3,(H,22,23,25,30)
InChIKey
FGYJKVXTRQIWTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
2
Molar refractivity
111.82
TPSA
154.76

LogP / Solubility

WLOGP
0.83
MLOGP
0.76
XLogP3
0.5
Consensus LogP
0.7
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-4.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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