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CAS 69123-90-6 4-Amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one molecular structure lightbox
CAS RN: 69123-90-6

4-Amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one

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  • Product code: starshine_CAS69123-90-6
  • Purity/Analytical Methods: >99.0%
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69123-90-6 / 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one

Standard CAS: 69123-90-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69123-90-6
Multi CAS
Yes
Molecular Formula
C9FH11In3O4
Molecular Weight
371.100000
Exact Mass
370.977830
InChI
InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
InChIKey
GIMSJJHKKXRFGV-BYPJNBLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
3
Molar refractivity
67.53
TPSA
110.6

LogP / Solubility

WLOGP
-0.98
MLOGP
-0.84
XLogP3
-0.7
Consensus LogP
-0.84
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-5.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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