| Properties | Image |
|---|
| MNX_ID | MNXM156121 |
 |
| reference | keggD:D07979 |
| formula | C21H29FN4O9 |
| global charge | 0 |
| mol weight | 500.48 |
| InChIKey | KTUKTXYTLNEYHO-IFWQJVLJSA-N |
| InChI | InChI=1S/C15H17FN4O2.C6H12O7/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1 |
| SMILES | CCOC(=O)NC1=CC=C(NCC2=CC=C(F)C=C2)N=C1N.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
MNX internals
| InChI (mnx) | InChI=1/C15H17FN4O2.C6H12O7/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1 |
 |
| SMILES (mnx) | [CH2:23]([C@H:24]([C@H:25]([C@@H:26]([C@H:27]([C:28](=[O:34])[OH:35])[OH:33])[OH:32])[OH:31])[OH:30])[OH:29].[CH3:1][CH2:2][O:22][C:15](=[N:19][C:12]1=[C:14]([NH2:17])[NH:20][C:13](=[N:18][CH2:9][C:10]2=[CH:4][CH:6]=[C:11]([F:16])[CH:5]=[CH:3]2)[CH:8]=[CH:7]1)[OH:21] |
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