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CAS 219931-45-0 Aminoacyl tRNA synthetase-IN-1 molecular structure lightbox
CAS RN: 219931-45-0

Aminoacyl tRNA synthetase-IN-1

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Batchno.20250311 1mg In stock Inquiry
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  • Product code: starshine_CAS219931-45-0
  • Purity/Analytical Methods: >99.0%
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219931-45-0 / [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3S)-2-amino-3-methylpentanoyl]sulfamate

Standard CAS: 219931-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219931-45-0
Multi CAS
No
Molecular Formula
C16H25N7O7S
Molecular Weight
459.500000
Exact Mass
459.153617
SMILES
CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N
InChI
InChI=1S/C16H25N7O7S/c1-3-7(2)9(17)15(26)22-31(27,28)29-4-8-11(24)12(25)16(30-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1
InChIKey
ADKZHDGLJXVNIT-VBJYJYTRSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
5
Molar refractivity
106.1
TPSA
217.8

LogP / Solubility

WLOGP
-2.22
MLOGP
-1.92
XLogP3
-2
Consensus LogP
-2.05
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-7.1

Drug-likeness / Medicinal Chemistry

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

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