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CAS 686301-48-4 5-{[2-(6-AMINO-9H-PURIN-9-YL)ETHYL]AMINO}-1-PENTANOL molecular structure lightbox
CAS RN: 686301-48-4

5-{[2-(6-AMINO-9H-PURIN-9-YL)ETHYL]AMINO}-1-PENTANOL

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4 package records0 with current stock2 grade groups
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Batchno.20251221 1mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS686301-48-4
  • Purity/Analytical Methods: >99.0%
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686301-48-4 / 5-[2-(6-aminopurin-9-yl)ethylamino]pentan-1-ol

Standard CAS: 686301-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
686301-48-4
Multi CAS
No
Molecular Formula
C12H20N6O
Molecular Weight
264.330000
Exact Mass
264.169859
InChI
InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)
InChIKey
CVPTTZZCRDVGSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
73.54
TPSA
101.88

LogP / Solubility

WLOGP
0.16
MLOGP
0.15
XLogP3
-0.2
Consensus LogP
0.04
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-4.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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