CAS RN: 653-63-4
2′-Deoxyadenosine 5′-phosphate
Product Availability
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10 package records10 with current stock4 grade groups
- Product code: starshine_CAS653-63-4
- Purity/Analytical Methods: >99.0%
653-63-4 / [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Basic Information
CAS
653-63-4
Multi CAS
Yes
Molecular Formula
C10H14N5O6P
Molecular Weight
331.220000
Exact Mass
331.068170
InChI
InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)
InChIKey
KHWCHTKSEGGWEX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
4
Molar refractivity
72.27
TPSA
165.84
LogP / Solubility
WLOGP
-0.83
MLOGP
-0.72
XLogP3
-2.2
Consensus LogP
-1.25
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-5.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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