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CAS 4594-52-9 1,3,5-Tri-O-acetyl-2-deoxy-D-erythro-pentofuranose molecular structure lightbox
CAS RN: 4594-52-9

1,3,5-Tri-O-acetyl-2-deoxy-D-erythro-pentofuranose

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Batchno.20250716 250mg Out of stock Inquiry
  • Product code: starshine_CAS4594-52-9
  • Purity/Analytical Methods: >99.0%
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4594-52-9 / (3,5-diacetyloxyoxolan-2-yl)methyl acetate

Standard CAS: 4594-52-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4594-52-9
Multi CAS
Yes
Molecular Formula
C11H16O7
Molecular Weight
260.240000
Exact Mass
260.089603
InChI
InChI=1S/C11H16O7/c1-6(12)15-5-10-9(16-7(2)13)4-11(18-10)17-8(3)14/h9-11H,4-5H2,1-3H3/t9-,10+,11?/m0/s1
InChIKey
QAGMBTAACMQRSS-MTULOOOASA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
57.23
TPSA
88.13

LogP / Solubility

WLOGP
0.16
MLOGP
0.15
XLogP3
0.2
Consensus LogP
0.17
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
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)
-4.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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