CAS RN: 115899-40-6
TFA-ap-dU
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS115899-40-6
- Purity/Analytical Methods: >99.0%
115899-40-6 / 2,2,2-trifluoro-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
TFA-ap-dU | 2'-Deoxy-5-[3-[(2,2,2-trifluoroacetyl)amino]-1-propyn-1-yl]uridine | MFCD28134648
Basic Information
CAS
115899-40-6
Multi CAS
Yes
Molecular Formula
C14H14F3N3O6
Molecular Weight
377.270000
Exact Mass
377.083470
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCNC(=O)C(F)(F)F)CO)O
InChI
InChI=1S/C14H14F3N3O6/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/h5,8-10,21-22H,3-4,6H2,(H,18,24)(H,19,23,25)/t8-,9+,10+/m0/s1
InChIKey
HCKMZBZCHQQZRJ-IVZWLZJFSA-N
Synonyms
TFA-ap-dU
2'-Deoxy-5-[3-[(2,2,2-trifluoroacetyl)amino]-1-propyn-1-yl]uridine
MFCD28134648
Uridine, 2'-deoxy-5-[3-[(2,2,2-trifluoroacetyl)amino]-1-propyn-1-yl]-
2,2,2-trifluoro-N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
4
Molar refractivity
78.88
TPSA
133.65
LogP / Solubility
WLOGP
-1.79
MLOGP
-1.56
XLogP3
-0.9
Consensus LogP
-1.42
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-6.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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