| Properties | Image |
|---|
| MNX_ID | MNXM527987 |
 |
| reference | chebi:90200 |
| formula | C18H14N4Na2O8S2 |
| global charge | 0 |
| mol weight | 524.444 |
| InChIKey | YAGIKUGDXINHLL-UHFFFAOYSA-L |
| InChI | InChI=1S/C18H16N4O8S2.2Na/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2 |
| SMILES | CC(=O)NC1=CC=C(N=NC2=C(N)C=CC3=CC(S(=O)(=O)[O-])=CC(O)=C32)C(S(=O)(=O)[O-])=C1.[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C18H16N4O8S2.2Na/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/b22-21?;; |
 |
| SMILES (mnx) | [CH3:1][C:9](=[N:20][C:11]1=[CH:7][C:16]([S:32]([OH:28])(=[O:29])=[O:30])=[C:14]([N:21]=[N:22][C:18]2=[C:13]([NH2:19])[CH:4]=[CH:2][C:10]3=[CH:6][C:12]([S:31]([OH:25])(=[O:26])=[O:27])=[CH:8][C:15]([OH:24])=[C:17]32)[CH:5]=[CH:3]1)[OH:23].[Na+:33].[Na+:34] |
|