| Properties | Image |
|---|
| MNX_ID | MNXM1122022 |
 |
| reference | chebi:159411 |
| formula | C21H30N8O5 |
| global charge | 0 |
| mol weight | 474.522 |
| InChIKey | XRLOBFSLPCHYLQ-ULQDDVLXSA-N |
| InChI | InChI=1S/C21H30N8O5/c22-15(2-1-7-26-21(23)24)18(31)28-16(8-12-3-5-14(30)6-4-12)19(32)29-17(20(33)34)9-13-10-25-11-27-13/h3-6,10-11,15-17,30H,1-2,7-9,22H2,(H,25,27)(H,28,31)(H,29,32)(H,33,34)(H4,23,24,26)/t15-,16-,17-/m0/s1 |
| SMILES | NC(N)=NCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H30N8O5/c22-15(2-1-7-26-21(23)24)18(31)28-16(8-12-3-5-14(30)6-4-12)19(32)29-17(20(33)34)9-13-10-25-11-27-13/h3-6,10-11,15-17,30H,1-2,7-9,22H2,(H,25,27)(H,28,31)(H,29,32)(H,33,34)(H4,23,24,26)/t15-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]([CH2:2][C@@H:15]([C:18](=[N:28][C@@H:16]([CH2:8][C:12]1=[CH:4][CH:6]=[C:14]([OH:30])[CH:5]=[CH:3]1)[C:19](=[N:29][C@@H:17]([CH2:9][C:13]1=[CH:10][N:25]=[CH:11][NH:27]1)[C:20](=[O:33])[OH:34])[OH:32])[OH:31])[NH2:22])[CH2:7][NH:26][C:21](=[NH:23])[NH2:24] |
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