| CAS Number | 112921-11-6 |
| Catalog Number | AG01EOH4(AGN-PC-0P44JE) |
| Chemical Name | GlyRS-IN-1 |
| IUPAC Name | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminoacetyl)sulfamate |
| 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 |
| InChI Key | AMWPZASLDLLQFT-JJNLEZRASA-N |
| MDL Number | MFCD31619269 |
| Molecular Formula | C12H17N7O7S |
| Molecular Weight | 403.3711 |
| SMILES | NCC(=O)NS(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C2=NC=NC(=C2N=C1)N)(=O)=O |
| Synonyms | GlyRS-IN-1,
5'-O-(Glycylsulfamoyl)adenosine,
GSAd,
G5A,
5'-O-[N-[glycyl]-sulfamoyl]adenosine,
Glycine sulfamoyl adenosine,
112921-11-6,
SCHEMBL5666889,
CHEMBL1163073,
BDBM18138,
5'-O-[(Glycylamino)sulfonyl]adenosine,
5-O-[N-(L-glycyl)sulfamoyl]adenosine,
HY-108940,
CS-0032270,
2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]ethan-1-one,
CID9909127,
CID 9909127,
|
| Complexity | 647 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 403.37g/mol |
| Monoisotopic Mass | 403.091g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 226A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number