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CAS 53186-57-5 S-adenosyl-3-thiopropylamine molecular structure lightbox
CAS RN: 53186-57-5

S-adenosyl-3-thiopropylamine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260222 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS53186-57-5
  • Purity/Analytical Methods: >99.0%
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53186-57-5 / (2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol

Standard CAS: 53186-57-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53186-57-5
Multi CAS
Yes
Molecular Formula
C13H20N6O3S
Molecular Weight
340.400000
Exact Mass
340.131760
InChI
InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
InChIKey
FUSRAALGPJJIRO-QYVSTXNMSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
4
Molar refractivity
86.66
TPSA
145.33

LogP / Solubility

WLOGP
-0.89
MLOGP
-0.77
XLogP3
-0.9
Consensus LogP
-0.85
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
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)
-5.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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