CAS RN: 2092-65-1
ADENOSINE-5′-DIPHOSPHATE TRISODIUM SALT
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2092-65-1
- Purity/Analytical Methods: >99.0%
2092-65-1 / [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Basic Information
CAS
2092-65-1
Multi CAS
No
Molecular Formula
C10H15N5O10P2
Molecular Weight
427.200000
Exact Mass
427.029416
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)
InChIKey
XTWYTFMLZFPYCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
6
Molar refractivity
84.57
TPSA
232.6
LogP / Solubility
WLOGP
-1.75
MLOGP
-1.51
XLogP3
-4.6
Consensus LogP
-2.62
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.57
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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