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CAS 17176-17-9 S-ADENOSYL-L-METHIONINE molecular structure lightbox
CAS RN: 17176-17-9

S-ADENOSYL-L-METHIONINE

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250831 1ml Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250807 100mg In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20260603 1g Out of stock 5-7 business days Inquiry
Batchno.20260507 500mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS17176-17-9
  • Purity/Analytical Methods: >99.0%
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17176-17-9 / 2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate

Standard CAS: 17176-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17176-17-9
Multi CAS
No
Molecular Formula
C15H22N6O5S
Molecular Weight
398.400000
Exact Mass
398.137239
SMILES
C[S+](CCC(C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C15H22N6O5S/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)/t7?,8-,10-,11-,14-,27?/m1/s1
InChIKey
MEFKEPWMEQBLKI-YDBXVIPQSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
4
Molar refractivity
96.28
TPSA
185.46

LogP / Solubility

WLOGP
-3.26
MLOGP
-2.84
XLogP3
-2.8
Consensus LogP
-2.97
Log S (ESOL)
-0.04
Class (ESOL)
Very soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.39
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)
-7.46

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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