CAS RN: 86583-19-9

3-Deazaadenosine (hydrochloride)

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  • Product code: starshine_CAS86583-19-9
  • Purity/Analytical Methods: >99.0%
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86583-19-9 / (2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride

Standard CAS: 86583-19-9 Multi CAS: Yes

Basic Information

CAS
86583-19-9
Multi CAS
Yes
Molecular Formula
C11H15CLN4O4
Molecular Weight
302.710000
Exact Mass
302.078183
InChI
InChI=1S/C11H14N4O4.ClH/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11;/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13);1H/t6-,8-,9-,11-;/m1./s1
InChIKey
WQRKYGAAEYXMKZ-RPWKAPHTSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
72.2
TPSA
126.65

LogP / Solubility

WLOGP
-0.95
MLOGP
-0.83
XLogP3
-0.95
Consensus LogP
-0.91
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.08
Class (SILICOS-IT)
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)
-5.24

Drug-likeness / Medicinal Chemistry

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

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