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CAS 1446486-33-4 9-Propenyladenine molecular structure lightbox
CAS RN: 1446486-33-4

9-Propenyladenine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250830 1mg / 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1446486-33-4
  • Purity/Analytical Methods: >99.0%
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1446486-33-4 / 9-[(E)-prop-1-enyl]purin-6-amine

Standard CAS: 1446486-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1446486-33-4
Multi CAS
No
Molecular Formula
C8H9N5
Molecular Weight
175.190000
Exact Mass
175.085795
SMILES
C/C=C/N1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C8H9N5/c1-2-3-13-5-12-6-7(9)10-4-11-8(6)13/h2-5H,1H3,(H2,9,10,11)/b3-2+
InChIKey
ACWCANXGLNLMJB-NSCUHMNNSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.74
TPSA
69.62

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
0.8
Consensus LogP
0.83
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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