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CAS 114748-68-4 7-TFA-ap-7-Deaza-ddG molecular structure lightbox
CAS RN: 114748-68-4

7-TFA-ap-7-Deaza-ddG

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Batchno.20260620 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114748-68-4
  • Purity/Analytical Methods: >99.0%
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114748-68-4 / N-[3-[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

7-TFA-ap-7-Deaza-ddG | N-[3-[2-Amino-4,7-dihydro-4-oxo-7-[(2R,5S)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-propyn-1-yl]-2,2,2-trifluoro-Acetamide | N-[3-[2-Amino-4,7-dihydro-4-oxo-7-[(2R,5S)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-propyn-1-yl]-2,2,2-trifluoroacetamide

Standard CAS: 114748-68-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114748-68-4
Multi CAS
Yes
Molecular Formula
C16H16F3N5O4
Molecular Weight
399.320000
Exact Mass
399.115438
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C3=C2N=C(NC3=O)N)C#CCNC(=O)C(F)(F)F
InChI
InChI=1S/C16H16F3N5O4/c17-16(18,19)14(27)21-5-1-2-8-6-24(10-4-3-9(7-25)28-10)12-11(8)13(26)23-15(20)22-12/h6,9-10,25H,3-5,7H2,(H,21,27)(H3,20,22,23,26)/t9-,10+/m0/s1
InChIKey
GMTOEMNRUPBIFY-VHSXEESVSA-N
Synonyms
7-TFA-ap-7-Deaza-ddG N-[3-[2-Amino-4,7-dihydro-4-oxo-7-[(2R,5S)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-propyn-1-yl]-2,2,2-trifluoro-Acetamide N-[3-[2-Amino-4,7-dihydro-4-oxo-7-[(2R,5S)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-propyn-1-yl]-2,2,2-trifluoroacetamide 7-TFA-ap-7-Deaza-2',3'-dideoxyguanosine orb1984876

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
4
Molar refractivity
90.94
TPSA
135.26

LogP / Solubility

WLOGP
0.01
MLOGP
0.03
XLogP3
-0.4
Consensus LogP
-0.12
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-5.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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