| CAS Number | 1210945-69-9 |
| Catalog Number | AG008TFP(AGN-PC-0PFFVQ) |
| Chemical Name | EG00229 |
| IUPAC Name | (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C17H19N7O5S3.C2HF3O2/c18-17(19)20-7-2-4-11(16(26)27)21-15(25)14-10(6-8-30-14)24-32(28,29)12-5-1-3-9-13(12)23-31-22-9;3-2(4,5)1(6)7/h1,3,5-6,8,11,24H,2,4,7H2,(H,21,25)(H,26,27)(H4,18,19,20);(H,6,7)/t11-;/m0./s1 |
| InChI Key | ZYQBITUOSRZDTG-MERQFXBCSA-N |
| MDL Number | MFCD28167995 |
| Molecular Formula | C19H20F3N7O7S3 |
| Molecular Weight | 611.595 |
| SMILES | N=C(N)NCCC[C@@H](C(O)=O)NC(C1=C(NS(=O)(C2=CC=CC3=NSN=C32)=O)C=CS1)=O.O=C(O)C(F)(F)F |
| Synonyms | EG00229,
1210945-69-9,
EG 00229;EG-00229,
EG-00229,
EG-00229 Trifluoroacetate,
EG00229 Trifluoroacetate salt,
BCP20418,
AKOS030526323,
CS-3101,
HY-10799,
ZYQBITUOSRZDTG-MERQFXBCSA-N,
A16237,
|
| Complexity | 901 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 611.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 611.586g/mol |
| Monoisotopic Mass | 611.054g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 305A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number