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CAS 171866-30-1 1,3,5-TRI-O-BENZOYL-ALPHA-L-RIBOFURANOSE molecular structure lightbox
CAS RN: 171866-30-1

1,3,5-TRI-O-BENZOYL-ALPHA-L-RIBOFURANOSE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250821 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS171866-30-1
  • Purity/Analytical Methods: >99.0%
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171866-30-1 / [(2S,3R,4S,5S)-3,5-dibenzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate

Standard CAS: 171866-30-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171866-30-1
Multi CAS
No
Molecular Formula
C26H22O8
Molecular Weight
462.400000
Exact Mass
462.131468
SMILES
C1=CC=C(C=C1)C(=O)OC[C@H]2[C@@H]([C@@H]([C@@H](O2)OC(=O)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H22O8/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20-22,26-27H,16H2/t20-,21-,22-,26-/m0/s1
InChIKey
HUHVPBKTTFVAQF-YGWSKSRPSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
118.9
TPSA
108.36

LogP / Solubility

WLOGP
3.01
MLOGP
2.68
XLogP3
4.2
Consensus LogP
3.3
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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