| Properties | Image |
|---|
| MNX_ID | MNXM726985 |
 |
| reference | sabiorkM:28653 |
| formula | C27H38N7O17P3S |
| global charge | 0 |
| mol weight | 857.622 |
| InChIKey | FHVMSNAIODWVLN-MJQNIGQHSA-N |
| InChI | InChI=1S/C27H38N7O17P3S/c1-14-4-6-15(7-5-14)26(39)55-33-17(35)8-9-29-24(38)21(37)27(2,3)11-48-54(45,46)51-53(43,44)47-10-16-20(50-52(40,41)42)19(36)25(49-16)34-13-32-18-22(28)30-12-31-23(18)34/h4-7,12-13,16,19-21,25,36-37H,8-11H2,1-3H3,(H,29,38)(H,33,35)(H,43,44)(H,45,46)(H2,28,30,31)(H2,40,41,42)/t16-,19-,20-,21+,25-/m1/s1 |
| SMILES | CC1=CC=C(C(=O)SN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)(O)O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C27H38N7O17P3S/c1-14-4-6-15(7-5-14)26(39)55-33-17(35)8-9-29-24(38)21(37)27(2,3)11-48-54(45,46)51-53(43,44)47-10-16-20(50-52(40,41)42)19(36)25(49-16)34-13-32-18-22(28)30-12-31-23(18)34/h4-7,12-13,16,19-21,25,36-37H,8-11H2,1-3H3,(H,29,38)(H,33,35)(H,43,44)(H,45,46)(H2,28,30,31)(H2,40,41,42)/t16-,19-,20-,21+,25-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:14]1=[CH:5][CH:7]=[C:15]([C:26](=[O:39])[S:55][N:33]=[C:17]([CH2:8][CH2:9][N:29]=[C:24]([C@@H:21]([C:27]([CH3:2])([CH3:3])[CH2:11][O:48][P:54]([OH:45])(=[O:46])[O:51][P:53]([OH:43])(=[O:44])[O:47][CH2:10][C@@H:16]2[C@@H:20]([O:50][P:52]([OH:40])([OH:41])=[O:42])[C@@H:19]([OH:36])[C@H:25]([N:34]3[CH:13]=[N:32][C:18]4=[C:22]([NH2:28])[N:30]=[CH:12][N:31]=[C:23]43)[O:49]2)[OH:37])[OH:38])[OH:35])[CH:6]=[CH:4]1 |
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