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CAS 2715-70-0 9H-Purin-6-amine,9-butyl- molecular structure lightbox
CAS RN: 2715-70-0

9H-Purin-6-amine,9-butyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260312 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2715-70-0
  • Purity/Analytical Methods: >99.0%
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2715-70-0 / 9-butylpurin-6-amine

Standard CAS: 2715-70-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2715-70-0
Multi CAS
No
Molecular Formula
C9H13N5
Molecular Weight
191.230000
Exact Mass
191.117095
SMILES
CCCCN1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C9H13N5/c1-2-3-4-14-6-13-7-8(10)11-5-12-9(7)14/h5-6H,2-4H2,1H3,(H2,10,11,12)
InChIKey
BKXMJMZKKNIYRD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.64
TPSA
69.62

LogP / Solubility

WLOGP
1.21
MLOGP
1.06
XLogP3
1.2
Consensus LogP
1.16
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-3.03

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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