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CAS 115794-55-3 5-[3-(TRIFLUOROACETAMIDO)-E-1-PROPENYL]-2′-DEOXYURIDINE molecular structure lightbox
CAS RN: 115794-55-3

5-[3-(TRIFLUOROACETAMIDO)-E-1-PROPENYL]-2′-DEOXYURIDINE

  • Product code: SSC-015528
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 115794-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

115794-55-3 / 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide

TFA-aa-dU | Uridine, 2'-deoxy-5-[(1E)-3-[(trifluoroacetyl)amino]-1-propen-1-yl]- | 5-[3-(TRIFLUOROACETAMIDO)-E-1-PROPENYL]-2/'-DEOXYURIDINE

Standard CAS: 115794-55-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115794-55-3
Multi CAS
Yes
Molecular Formula
C14H16F3N3O6
Molecular Weight
379.290000
Exact Mass
379.099120
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/CNC(=O)C(F)(F)F)CO)O
InChI
InChI=1S/C14H16F3N3O6/c15-14(16,17)12(24)18-3-1-2-7-5-20(13(25)19-11(7)23)10-4-8(22)9(6-21)26-10/h1-2,5,8-10,21-22H,3-4,6H2,(H,18,24)(H,19,23,25)/b2-1+/t8-,9+,10+/m0/s1
InChIKey
MBPYSSRDTGXWJD-HFVMFMDWSA-N
Synonyms
TFA-aa-dU Uridine, 2'-deoxy-5-[(1E)-3-[(trifluoroacetyl)amino]-1-propen-1-yl]- 5-[3-(TRIFLUOROACETAMIDO)-E-1-PROPENYL]-2/'-DEOXYURIDINE 2,2,2-Trifluoro-N-((E)-3-(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)allyl)acetamide 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
81.04
TPSA
133.65

LogP / Solubility

WLOGP
-1.13
MLOGP
-0.97
XLogP3
-0.7
Consensus LogP
-0.93
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-5.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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