| CAS Number | 223920-67-0 |
| Catalog Number | AG00BD9Q(AGN-PC-0QZ08Z) |
| Chemical Name | D-Luciferin 1-(4,5-dimethoxy-2-nitrophenyl)ethyl ester |
| IUPAC Name | 1-(4,5-dimethoxy-2-nitrophenyl)ethyl (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate |
| InChI | InChI=1S/C21H19N3O7S2/c1-10(12-7-16(29-2)17(30-3)8-15(12)24(27)28)31-21(26)14-9-32-19(23-14)20-22-13-5-4-11(25)6-18(13)33-20/h4-8,10,14,25H,9H2,1-3H3/t10?,14-/m1/s1 |
| InChI Key | VGEMOUFKGRGCNZ-LNUXAPHWSA-N |
| MDL Number | MFCD00467661 |
| Molecular Formula | C21H19N3O7S2 |
| Molecular Weight | 489.5215 |
| SMILES | COc1cc(C(OC(=O)[C@H]2CSC(=N2)c2nc3c(s2)cc(cc3)O)C)c(cc1OC)[N+](=O)[O-] |
| Synonyms | D-Luciferin 1-(4,5-dimethoxy-2- nitrophenyl) ethyl ester,
L-8300,
223920-67-0,
D-Luciferin 1-(4,5-dimethoxy-2-nitrophenyl)ethyl ester,
AC1NWJIW,
DMNPE-caged Luciferin,
SCHEMBL13401857,
DTXSID20420721,
FT-0625528,
luciferin 1-(4,5-dimethoxy-2-nitrophenyl) ethyl ester,
1-(4,5-dimethoxy-2-nitrophenyl)ethyl (2Z,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylate,
CID5706751,
CID 5706751,
|
| Complexity | 767 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 489.066g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 489.517g/mol |
| Monoisotopic Mass | 489.066g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 190A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number