| CAS Number | 219931-45-0 |
| Catalog Number | AG01EOH1(AGN-PC-0QYIJW) |
| Chemical Name | Aminoacyl tRNA synthetase-IN-1 |
| IUPAC Name | [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-amino-3-methylpentanoyl)sulfamate |
| 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) |
| InChI Key | ADKZHDGLJXVNIT-UHFFFAOYSA-N |
| MDL Number | MFCD31619268 |
| Molecular Formula | C16H25N7O7S |
| Molecular Weight | 459.4774 |
| SMILES | [C@H]1(COS(=O)(NC(=O)[C@H]([C@@H](C)CC)N)=O)O[C@@H](N2C=NC3C(N)=NC=NC2=3)[C@H](O)[C@@H]1O |
| Synonyms | 219931-45-0,
Aminoacyl tRNA synthetase-IN-1,
|
| Complexity | 738 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 459.154g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 459.478g/mol |
| Monoisotopic Mass | 459.154g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 226A^2 |
| Undefined Atom Stereocenter Count | 6 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number