CAS RN: 1044589-82-3
7-Deaza-2′-C-ethynyladenosine
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS1044589-82-3
- Purity/Analytical Methods: >99.0%
1044589-82-3 / (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
7-Deaza-2'-C-acetylene-adenosine | LKI7T3WQ2E | NITD-008
Basic Information
CAS
1044589-82-3
Multi CAS
Yes
Molecular Formula
C13H14N4O4
Molecular Weight
290.270000
Exact Mass
290.101505
SMILES
C#C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC3=C(N=CN=C32)N)CO)O)O
InChI
InChI=1S/C13H14N4O4/c1-2-13(20)9(19)8(5-18)21-12(13)17-4-3-7-10(14)15-6-16-11(7)17/h1,3-4,6,8-9,12,18-20H,5H2,(H2,14,15,16)/t8-,9-,12-,13-/m1/s1
InChIKey
NKRAIOQPSBRMOV-NRMKKVEVSA-N
Synonyms
7-Deaza-2'-C-acetylene-adenosine
LKI7T3WQ2E
NITD-008
DTXSID701159354
7-(2-c-Ethynyl-beta-D-ribofuranosyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
72.73
TPSA
126.65
LogP / Solubility
WLOGP
-1.37
MLOGP
-1.2
XLogP3
-1.4
Consensus LogP
-1.32
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
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)
-5.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
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