| Properties | Image |
|---|
| MNX_ID | MNXM165120 |
 |
| reference | sabiorkM:24581 |
| formula | C25H42N7O17P3S |
| global charge | 0 |
| mol weight | 837.632 |
| InChIKey | CDRPUNPLIFNCAJ-DJVIHCHSSA-N |
| InChI | InChI=1S/C25H42N7O17P3S/c1-14(33)5-8-53-9-7-27-16(34)4-6-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-15-19(48-50(38,39)40)18(35)24(47-15)32-13-31-17-21(26)29-12-30-22(17)32/h12-13,15,18-20,24,35-36H,4-11H2,1-3H3,(H,27,34)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t15-,18-,19-,20+,24-/m1/s1 |
| SMILES | CC(=O)CCSCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C25H42N7O17P3S/c1-14(33)5-8-53-9-7-27-16(34)4-6-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-15-19(48-50(38,39)40)18(35)24(47-15)32-13-31-17-21(26)29-12-30-22(17)32/h12-13,15,18-20,24,35-36H,4-11H2,1-3H3,(H,27,34)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t15-,18-,19-,20+,24-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:14]([CH2:5][CH2:8][S:53][CH2:9][CH2:7][N:27]=[C:16]([CH2:4][CH2:6][N:28]=[C:23]([C@@H:20]([C:25]([CH3:2])([CH3:3])[CH2:11][O:46][P:52]([OH:43])(=[O:44])[O:49][P:51]([OH:41])(=[O:42])[O:45][CH2:10][C@@H:15]1[C@@H:19]([O:48][P:50]([OH:38])([OH:39])=[O:40])[C@@H:18]([OH:35])[C@H:24]([N:32]2[CH:13]=[N:31][C:17]3=[C:21]([NH2:26])[N:29]=[CH:12][N:30]=[C:22]32)[O:47]1)[OH:36])[OH:37])[OH:34])=[O:33] |
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