CAS RN: 67341-43-9
uridine-2-deoxy-2-fluoro-D-glucose diphosphate ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS67341-43-9
- Purity/Analytical Methods: >99.0%
67341-43-9 / [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Basic Information
CAS
67341-43-9
Multi CAS
Yes
Molecular Formula
C15FH23N2O16P2
Molecular Weight
568.290000
Exact Mass
568.050685
InChI
InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13?,14?/m1/s1
InChIKey
NGTCPFGWXMBZEP-BIBYWHHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
8
Molar refractivity
107.68
TPSA
276.76
LogP / Solubility
WLOGP
-3.82
MLOGP
-3.31
XLogP3
-5.6
Consensus LogP
-4.24
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.9
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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