CAS RN: 666848-11-9
5′-O-(TERT-BUTYLDIMETHYLSILYL)-5-IODO-2′-DEOXYCYTIDINE
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS666848-11-9
- Purity/Analytical Methods: >99.0%
666848-11-9 / 4-amino-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
Basic Information
CAS
666848-11-9
Multi CAS
Yes
Molecular Formula
C15H26In3O4Si
Molecular Weight
467.370000
Exact Mass
467.073730
InChI
InChI=1S/C15H26IN3O4Si/c1-15(2,3)24(4,5)22-8-11-10(20)6-12(23-11)19-7-9(16)13(17)18-14(19)21/h7,10-12,20H,6,8H2,1-5H3,(H2,17,18,21)/t10-,11+,12+/m0/s1
InChIKey
GKUIXIRTAVPIGD-QJPTWQEYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
103.31
TPSA
99.6
LogP / Solubility
WLOGP
2.1
MLOGP
1.88
XLogP3
2.1
Consensus LogP
2.03
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.08
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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