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CAS 112921-11-6 GlyRS-IN-1 molecular structure lightbox
CAS RN: 112921-11-6

GlyRS-IN-1

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251025 100mg In stock Shanghai Inquiry
Batchno.20250430 10mg In stock Shanghai Inquiry
Batchno.20250523 250mg Out of stock Inquiry
Batchno.20250326 25mg In stock Shanghai Inquiry
Batchno.20260425 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS112921-11-6
  • Purity/Analytical Methods: >99.0%
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112921-11-6 / [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminoacetyl)sulfamate

GlyRS-IN-1 | 5'-O-(Glycylsulfamoyl)adenosine | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminoacetyl)sulfamate

Standard CAS: 112921-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112921-11-6
Multi CAS
No
Molecular Formula
C12H17N7O7S
Molecular Weight
403.370000
Exact Mass
403.091017
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)N
InChI
InChI=1S/C12H17N7O7S/c13-1-6(20)18-27(23,24)25-2-5-8(21)9(22)12(26-5)19-4-17-7-10(14)15-3-16-11(7)19/h3-5,8-9,12,21-22H,1-2,13H2,(H,18,20)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
InChIKey
AMWPZASLDLLQFT-JJNLEZRASA-N
Synonyms
GlyRS-IN-1 5'-O-(Glycylsulfamoyl)adenosine [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminoacetyl)sulfamate ((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl glycylsulfamate GSAd

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
5
Molar refractivity
87.73
TPSA
217.8

LogP / Solubility

WLOGP
-3.64
MLOGP
-3.18
XLogP3
-3.7
Consensus LogP
-3.51
Log S (ESOL)
0.1
Class (ESOL)
Highly soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.02
Class (SILICOS-IT)
Highly 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)
-7.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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