CAS RN: 1188522-91-9
5-BroMo-2′-deoxy-2′-fluoro-3′,5′-di-O-acetyl uridine
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1188522-91-9
- Purity/Analytical Methods: >99.0%
1188522-91-9 / [(2R,3R,4R,5R)-3-acetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl acetate
5-BroMo-2'-deoxy-2'-fluoro-3',5'-di-O-acetyl uridine | ((2R,3R,4R,5R)-3-acetoxy-5-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluorotetrahydrofuran-2-yl)methyl acetate | MFCD22124295
Basic Information
CAS
1188522-91-9
Multi CAS
Yes
Molecular Formula
C13H14BrFN2O7
Molecular Weight
409.160000
Exact Mass
407.996840
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)Br)F)OC(=O)C
InChI
InChI=1S/C13H14BrFN2O7/c1-5(18)22-4-8-10(23-6(2)19)9(15)12(24-8)17-3-7(14)11(20)16-13(17)21/h3,8-10,12H,4H2,1-2H3,(H,16,20,21)/t8-,9-,10-,12-/m1/s1
InChIKey
GXBDBWHTVDEDMG-DNRKLUKYSA-N
Synonyms
5-BroMo-2'-deoxy-2'-fluoro-3',5'-di-O-acetyl uridine
((2R,3R,4R,5R)-3-acetoxy-5-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluorotetrahydrofuran-2-yl)methyl acetate
MFCD22124295
C13H14BrFN2O7
[(2R,3R,4R,5R)-3-acetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl acetate
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
80.02
TPSA
116.69
LogP / Solubility
WLOGP
0.03
MLOGP
0.05
XLogP3
0.2
Consensus LogP
0.09
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately 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)
-5.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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