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CAS 10299-44-2 8-AZAADENOSINE molecular structure lightbox
CAS RN: 10299-44-2

8-AZAADENOSINE

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  • Product code: starshine_CAS10299-44-2
  • Purity/Analytical Methods: >99.0%
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10299-44-2 / (2R,3R,4S,5R)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

8-Azaadenosine | (2R,3R,4S,5R)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | (2R,3R,4S,5R)-2-(7-aminotriazolo(4,5-d)pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Standard CAS: 10299-44-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10299-44-2
Multi CAS
Yes
Molecular Formula
C9H12N6O4
Molecular Weight
268.230000
Exact Mass
268.092003
SMILES
C1=NC(=C2C(=N1)N(N=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1
InChIKey
OAUKGFJQZRGECT-UUOKFMHZSA-N
Synonyms
8-Azaadenosine (2R,3R,4S,5R)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4S,5R)-2-(7-aminotriazolo(4,5-d)pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol RefChem:106913 NSC 72961

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
10
H-bond donors
4
Molar refractivity
60.54
TPSA
152.43

LogP / Solubility

WLOGP
-2.58
MLOGP
-2.27
XLogP3
-2.2
Consensus LogP
-2.35
Log S (ESOL)
-0.09
Class (ESOL)
Very soluble
Log S (Ali)
0.11
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.5
Class (SILICOS-IT)
Highly 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)
-6.19

Drug-likeness / Medicinal Chemistry

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

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