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CAS 64542-91-2 2-(Benzylthio)-9H-purin-6-amine molecular structure lightbox
CAS RN: 64542-91-2

2-(Benzylthio)-9H-purin-6-amine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250902 25g Out of stock 5-7 business days Inquiry
  • Product code: LINB891343
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64542-91-2 / 2-benzylsulfanyl-7H-purin-6-amine

Standard CAS: 64542-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
64542-91-2
Multi CAS
No
Molecular Formula
C12H11N5S
Molecular Weight
257.320000
Exact Mass
257.073517
InChI
InChI=1S/C12H11N5S/c13-10-9-11(15-7-14-9)17-12(16-10)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
InChIKey
REPIAJURENEHOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
72.1
TPSA
80.48

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
1.8
Consensus LogP
2
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

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

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