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CAS 50693-74-8 1,3,7-TRIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE molecular structure lightbox
CAS RN: 50693-74-8

1,3,7-TRIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250217 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS50693-74-8
  • Purity/Analytical Methods: >99.0%
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50693-74-8 / 1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione

Standard CAS: 50693-74-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50693-74-8
Multi CAS
Yes
Molecular Formula
C12H18N6O2
Molecular Weight
278.310000
Exact Mass
278.149124
InChI
InChI=1S/C12H18N6O2/c1-15-8-9(16(2)12(20)17(3)10(8)19)14-11(15)18-6-4-13-5-7-18/h13H,4-7H2,1-3H3
InChIKey
CWQBJMULHKYRNB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
1
Molar refractivity
76.28
TPSA
77.09

LogP / Solubility

WLOGP
-1.62
MLOGP
-1.42
XLogP3
-0.6
Consensus LogP
-1.21
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.67
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.24
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-5.57

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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