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CAS 114748-71-9 7-TFA-ap-7-Deaza-ddA molecular structure lightbox
CAS RN: 114748-71-9

7-TFA-ap-7-Deaza-ddA

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Batchno.20250926 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114748-71-9
  • Purity/Analytical Methods: >99.0%
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114748-71-9 / N-[3-[4-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-(3-(4-Amino-7-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-yn-1-yl)-2,2,2-trifluoroacetamide | N-(3-{4-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}prop-2-yn-1-yl)-2,2,2-trifluoroacetamide

Standard CAS: 114748-71-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114748-71-9
Multi CAS
Yes
Molecular Formula
C16H16F3N5O3
Molecular Weight
383.320000
Exact Mass
383.120524
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C3=C(N=CN=C32)N)C#CCNC(=O)C(F)(F)F
InChI
InChI=1S/C16H16F3N5O3/c17-16(18,19)15(26)21-5-1-2-9-6-24(11-4-3-10(7-25)27-11)14-12(9)13(20)22-8-23-14/h6,8,10-11,25H,3-5,7H2,(H,21,26)(H2,20,22,23)/t10-,11+/m0/s1
InChIKey
WUXCPWCITSUNMX-WDEREUQCSA-N
Synonyms
N-(3-(4-Amino-7-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-yn-1-yl)-2,2,2-trifluoroacetamide N-(3-{4-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}prop-2-yn-1-yl)-2,2,2-trifluoroacetamide

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
88.11
TPSA
115.29

LogP / Solubility

WLOGP
0.71
MLOGP
0.65
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.55

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
3.5

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