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CAS 3493-13-8 S-ADENOSYL-L-METHIONINE IODIDE SALT molecular structure lightbox
CAS RN: 3493-13-8

S-ADENOSYL-L-METHIONINE IODIDE SALT

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251014 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: starshine_CAS3493-13-8
  • Purity/Analytical Methods: >99.0%
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3493-13-8 / (3-amino-3-carboxypropyl)-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide

Standard CAS: 3493-13-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3493-13-8
Multi CAS
Yes
Molecular Formula
C15H23In6O5S
Molecular Weight
526.400000
Exact Mass
526.049540
InChI
InChI=1S/C15H22N6O5S.HI/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1H/t7-,8+,10+,11+,14+,27?;/m0./s1
InChIKey
XQMWYLXPEGFCFT-XKGORWRGSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
5
Molar refractivity
98.91
TPSA
182.63

LogP / Solubility

WLOGP
-4.92
MLOGP
-4.29
XLogP3
-4.92
Consensus LogP
-4.71
Log S (ESOL)
0.22
Class (ESOL)
Highly soluble
Log S (Ali)
-0.33
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.16
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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