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CAS 1207459-15-1 1-O-Acetyl-3,5-bis-(4-chlorobenzoyl)-2-deoxy-D-ribose molecular structure lightbox
CAS RN: 1207459-15-1

1-O-Acetyl-3,5-bis-(4-chlorobenzoyl)-2-deoxy-D-ribose

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  • Product code: starshine_CAS1207459-15-1
  • Purity/Analytical Methods: >99.0%
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1207459-15-1 / [(2R,3S)-5-acetyloxy-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

1-O-Acetyl-3,5-bis(4-chlorobenzoyl)-2-deoxy-D-ribose | 1-O-Acetyl-3,5-bis-(4-chlorobenzoyl)-2-deoxy-D-ribose | VKX2Q75S7F

Standard CAS: 1207459-15-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1207459-15-1
Multi CAS
Yes
Molecular Formula
C21H18Cl2O7
Molecular Weight
453.300000
Exact Mass
452.042958
SMILES
CC(=O)OC1C[C@@H]([C@H](O1)COC(=O)C2=CC=C(C=C2)Cl)OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18Cl2O7/c1-12(24)28-19-10-17(30-21(26)14-4-8-16(23)9-5-14)18(29-19)11-27-20(25)13-2-6-15(22)7-3-13/h2-9,17-19H,10-11H2,1H3/t17-,18+,19?/m0/s1
InChIKey
XHRJNOXRTTZFEQ-PAMZHZACSA-N
Synonyms
1-O-Acetyl-3,5-bis(4-chlorobenzoyl)-2-deoxy-D-ribose 1-O-Acetyl-3,5-bis-(4-chlorobenzoyl)-2-deoxy-D-ribose VKX2Q75S7F D-Erythro-pentofuranose, 2-deoxy-, 1-acetate 3,5-bis(4-chlorobenzoate) [(2R,3S)-5-acetyloxy-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
107.43
TPSA
88.13

LogP / Solubility

WLOGP
4.05
MLOGP
3.6
XLogP3
4.7
Consensus LogP
4.12
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
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)
-2.61

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
4

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