| Properties | Image |
| MNX_ID | MNXM172851 |
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| reference | chebi:94687 |
| formula | C16H16N4O8S |
| global charge | 0 |
| mol weight | 424.391 |
| InChIKey | JFPVXVDWJQMJEE-QMTHXVAHSA-N |
| InChI | InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10-,14-/m1/s1 |
| SMILES | CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)C1=CC=CO1 |
MNX internals
| InChI (mnx) | InChI=1/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9?/t10-,14-/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:26][N:19]=[C:9]([C:8]1=[CH:3][CH:2]=[CH:4][O:27]1)[C:12](=[N:18][C@@H:10]1[C:13](=[O:22])[N:20]2[C:11]([C:15](=[O:23])[OH:24])=[C:7]([CH2:5][O:28][C:16](=[NH:17])[OH:25])[CH2:6][S:29][C@H:14]12)[OH:21] |
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