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CAS 68684-40-2 Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methyl-d3-sulfonio]-5′-deoxy-, inner salt molecular structure lightbox
CAS RN: 68684-40-2

Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methyl-d3-sulfonio]-5′-deoxy-, inner salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS68684-40-2
  • Purity/Analytical Methods: >99.0%
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68684-40-2 / (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(trideuteriomethyl)sulfonio]butanoate

Standard CAS: 68684-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68684-40-2
Multi CAS
No
Molecular Formula
C15H22N6O5S
Molecular Weight
401.500000
Exact Mass
401.156069
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?/m0/s1/i1D3
InChIKey
MEFKEPWMEQBLKI-JSJAHMFWSA-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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