CAS RN: 26763-19-9

poly(A)

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  • Product code: LINA922813
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26763-19-9 / dipotassium;[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Standard CAS: 26763-19-9 Multi CAS: No

Basic Information

CAS
26763-19-9
Multi CAS
No
Molecular Formula
C10H12K2N5O7P
Molecular Weight
423.400000
Exact Mass
422.974848
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O)N.[K+].[K+]
InChI
InChI=1S/C10H14N5O7P.2K/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2
InChIKey
OYERHOIFBRDTSU-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
3
Molar refractivity
69.22
TPSA
191.73

LogP / Solubility

WLOGP
-9.12
MLOGP
-8
XLogP3
-9.12
Consensus LogP
-8.75
Log S (ESOL)
3.28
Class (ESOL)
Highly soluble
Log S (Ali)
3.55
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.68
Class (SILICOS-IT)
Highly 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)
-11.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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