CAS RN: 114748-58-2
5-TFA-ap-2′,3′-Dideoxycytidine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260326 | 50mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS114748-58-2
- Purity/Analytical Methods: >99.0%
114748-58-2 / N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
N-(3-(4-Amino-1-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)-2,2,2-trifluoroacetamide
Basic Information
CAS
114748-58-2
Multi CAS
Yes
Molecular Formula
C14H15F3N4O4
Molecular Weight
360.290000
Exact Mass
360.104539
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=NC2=O)N)C#CCNC(=O)C(F)(F)F
InChI
InChI=1S/C14H15F3N4O4/c15-14(16,17)12(23)19-5-1-2-8-6-21(13(24)20-11(8)18)10-4-3-9(7-22)25-10/h6,9-10,22H,3-5,7H2,(H,19,23)(H2,18,20,24)/t9-,10+/m0/s1
InChIKey
SINWQMVIWQGNFM-VHSXEESVSA-N
Synonyms
N-(3-(4-Amino-1-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)-2,2,2-trifluoroacetamide
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
79.08
TPSA
119.47
LogP / Solubility
WLOGP
-0.47
MLOGP
-0.4
XLogP3
-0.7
Consensus LogP
-0.52
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.97
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)
-5.25
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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