CAS RN: 3228-71-5
2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: LINH908899
3228-71-5 / 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Basic Information
CAS
3228-71-5
Multi CAS
Yes
Molecular Formula
C10H13N5O4
Molecular Weight
267.240000
Exact Mass
267.096754
InChI
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)
InChIKey
OIRDTQYFTABQOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
4
Molar refractivity
62.74
TPSA
139.54
LogP / Solubility
WLOGP
-1.98
MLOGP
-1.73
XLogP3
-1.1
Consensus LogP
-1.6
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.01
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)
-5.76
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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