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CAS 22852-13-7 N-Acetylpuromycin molecular structure lightbox
CAS RN: 22852-13-7

N-Acetylpuromycin

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260418 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS22852-13-7
  • Purity/Analytical Methods: >99.0%
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22852-13-7 / 2-acetamido-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

Standard CAS: 22852-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22852-13-7
Multi CAS
No
Molecular Formula
C24H31N7O6
Molecular Weight
513.500000
Exact Mass
513.233582
SMILES
CC(=O)NC(CC1=CC=C(C=C1)OC)C(=O)NC2C(OC(C2O)N3C=NC4=C3N=CN=C4N(C)C)CO
InChI
InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1
InChIKey
LADKVYSQIGJMFP-IYRMOJGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.46
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
4
Molar refractivity
132.89
TPSA
163.96

LogP / Solubility

WLOGP
-0.62
MLOGP
-0.5
XLogP3
0.3
Consensus LogP
-0.27
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-6.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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