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CAS 22140-20-1 2-METHYLTHIOADENOSINE 5-MONOPHOSPHATE molecular structure lightbox
CAS RN: 22140-20-1

2-METHYLTHIOADENOSINE 5-MONOPHOSPHATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260530 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22140-20-1
  • Purity/Analytical Methods: >99.0%
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22140-20-1 / [(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Standard CAS: 22140-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22140-20-1
Multi CAS
No
Molecular Formula
C11H16N5O7PS
Molecular Weight
393.320000
Exact Mass
393.050806
SMILES
CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
InChI
InChI=1S/C11H16N5O7PS/c1-25-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKey
XVTFTCNRRAQHEQ-KQYNXXCUSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
5
Molar refractivity
85.44
TPSA
186.07

LogP / Solubility

WLOGP
-1.14
MLOGP
-0.98
XLogP3
-2.7
Consensus LogP
-1.61
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
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)
-5.93

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
4.5

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