| Properties | Image |
|---|
| MNX_ID | MNXM4393 |
 |
| reference | metacycM:CPD-14109 |
| formula | C26H34N7O19P3S |
| global charge | -4 |
| mol weight | 873.577 |
| InChIKey | INLPMDVWMSUUGE-CITAKDKDSA-J |
| InChI | InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-12,14,18-20,24,36-37H,4-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1 |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC(=O)O1 |
MNX internals
| InChI (mnx) | InChI=1/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-12,14,18-20,24,36-37H,4-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:26]([CH3:2])([CH2:10][O:48][P:55]([OH:45])(=[O:46])[O:52][P:54]([OH:43])(=[O:44])[O:47][CH2:9][C@@H:14]1[C@@H:19]([O:51][P:53]([OH:40])([OH:41])=[O:42])[C@@H:18]([OH:36])[C@H:24]([N:33]2[CH:12]=[N:32][C:17]3=[C:21]([NH2:27])[N:30]=[CH:11][N:31]=[C:22]32)[O:50]1)[C@H:20]([C:23](=[N:29][CH2:6][CH2:5][C:15](=[N:28][CH2:7][CH2:8][S:56][C:25]([C:13]1=[CH:3][CH2:4][C:16](=[O:35])[O:49]1)=[O:39])[OH:34])[OH:38])[OH:37] |
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