CAS RN: 14985-44-5
8-BROMO-2′-DEOXYADENOSINE
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS14985-44-5
- Purity/Analytical Methods: >99.0%
14985-44-5 / (2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Basic Information
CAS
14985-44-5
Multi CAS
No
Molecular Formula
C10H12BrN5O3
Molecular Weight
330.140000
Exact Mass
329.012350
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3N=C2Br)N)CO)O
InChI
InChI=1S/C10H12BrN5O3/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,13,14)/t4-,5+,6+/m0/s1
InChIKey
NJBIVXMQFIQOGE-KVQBGUIXSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
3
Molar refractivity
69.05
TPSA
119.31
LogP / Solubility
WLOGP
-0.19
MLOGP
-0.15
XLogP3
0.5
Consensus LogP
0.05
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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