| Properties | Image |
|---|
| MNX_ID | MNXM45721 |
 |
| reference | keggD:D03412 |
| formula | C29H32F2N6O5S |
| global charge | 0 |
| mol weight | 614.675 |
| InChIKey | HITUQCDKZKCYIZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C25H26F2N6OS.C4H6O4/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-11-9-32(10-12-33)13-21(34)14-35-25-22-24(29-15-28-22)30-16-31-25;5-3(6)1-2-4(7)8/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31);1-2H2,(H,5,6)(H,7,8) |
| SMILES | O=C(O)CCC(=O)O.OC(CSC1=NC=NC2=C1NC=N2)CN1CCN(C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1 |
MNX internals
| InChI (mnx) | InChI=1/C25H26F2N6OS.C4H6O4/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-11-9-32(10-12-33)13-21(34)14-35-25-22-24(29-15-28-22)30-16-31-25;5-3(6)1-2-4(7)8/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31);1-2H2,(H,5,6)(H,7,8)/t21?; |
 |
| SMILES (mnx) | [CH2:36]([CH2:37][C:39](=[O:42])[OH:43])[C:38](=[O:40])[OH:41].[CH:1]1=[CH:5][C:19]([F:26])=[CH:6][CH:2]=[C:17]1[CH:23]([C:18]1=[CH:4][CH:8]=[C:20]([F:27])[CH:7]=[CH:3]1)[N:33]1[CH2:11][CH2:9][N:32]([CH2:13][CH:21]([CH2:14][S:35][C:25]2=[N:31][CH:16]=[N:30][C:24]3=[C:22]2[N:28]=[CH:15][NH:29]3)[OH:34])[CH2:10][CH2:12]1 |
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