CAS RN: 103728-78-5

D-Ribofuranose, 1,2,3-triacetate

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  • Product code: starshine_CAS103728-78-5
  • Purity/Analytical Methods: >99.0%
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103728-78-5 / [4,5-diacetyloxy-2-(hydroxymethyl)oxolan-3-yl] acetate

[4,5-diacetyloxy-2-(hydroxymethyl)oxolan-3-yl] acetate | (3R,4R,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triyl triacetate | 1,2,3-Triacetate-D-ribofuranose

Standard CAS: 103728-78-5 Multi CAS: Yes

Basic Information

CAS
103728-78-5
Multi CAS
Yes
Molecular Formula
C11H16O8
Molecular Weight
276.240000
Exact Mass
276.084517
SMILES
CC(=O)OC1C(OC(C1OC(=O)C)OC(=O)C)CO
InChI
InChI=1S/C11H16O8/c1-5(13)16-9-8(4-12)19-11(18-7(3)15)10(9)17-6(2)14/h8-12H,4H2,1-3H3
InChIKey
BGAWRLZKVIFLKK-UHFFFAOYSA-N
Synonyms
[4,5-diacetyloxy-2-(hydroxymethyl)oxolan-3-yl] acetate (3R,4R,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triyl triacetate 1,2,3-Triacetate-D-ribofuranose SCHEMBL1800610 D-Ribofuranose 1,2,3-triacetate

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
58.62
TPSA
108.36

LogP / Solubility

WLOGP
-0.87
MLOGP
-0.76
XLogP3
0.1
Consensus LogP
-0.51
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
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)
-5.02

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
3.5

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