| Properties | Image |
|---|
| MNX_ID | MNXM45951 |
 |
| reference | keggD:D03422 |
| formula | C13H12F3N6NaO4S3 |
| global charge | 0 |
| mol weight | 492.462 |
| InChIKey | OTPDSOBPIAYYBT-YZUKSGEXSA-M |
| InChI | InChI=1S/C13H13F3N6O4S3.Na/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16;/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26);/q;+1/p-1/t7-,10-;/m1./s1 |
| SMILES | CN1N=NN=C1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2SC1.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C13H13F3N6O4S3.Na/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16;/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26);/q;+1/t7-,10-;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][N:21]1[C:12]([S:28][CH2:3][C:5]2=[C:8]([C:11](=[O:25])[OH:26])[N:22]3[C:9](=[O:24])[C@@H:7]([N:17]=[C:6]([CH2:4][S:29][C:13]([F:14])([F:15])[F:16])[OH:23])[C@H:10]3[S:27][CH2:2]2)=[N:18][N:19]=[N:20]1.[Na+:30] |
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