CAS RN: 34408-14-5

8-CHLOROADENOSINE

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  • Product code: starshine_CAS34408-14-5
  • Purity/Analytical Methods: >99.0%
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34408-14-5 / (2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Standard CAS: 34408-14-5 Multi CAS: Yes

Basic Information

CAS
34408-14-5
Multi CAS
Yes
Molecular Formula
C10H12CLN5O4
Molecular Weight
301.690000
Exact Mass
301.057782
InChI
InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey
MHDPPLULTMGBSI-UUOKFMHZSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
4
Molar refractivity
67.75
TPSA
139.54

LogP / Solubility

WLOGP
-1.33
MLOGP
-1.16
XLogP3
-0.1
Consensus LogP
-0.86
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.76
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)
-5.5

Drug-likeness / Medicinal Chemistry

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

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