CAS RN: 4754-39-6
5′-DEOXYADENOSINE
Product Availability
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8 package records5 with current stock2 grade groups
- Product code: LIND888596
4754-39-6 / (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
Basic Information
CAS
4754-39-6
Multi CAS
Yes
Molecular Formula
C10H13N5O3
Molecular Weight
251.240000
Exact Mass
251.101839
InChI
InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKey
XGYIMTFOTBMPFP-KQYNXXCUSA-N
Physical Properties
Melting Point
213.0 - 214.5 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
3
Molar refractivity
61.33
TPSA
119.31
LogP / Solubility
WLOGP
-0.95
MLOGP
-0.83
XLogP3
-0.6
Consensus LogP
-0.79
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
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)
-4.93
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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