| Properties | Image |
|---|
| MNX_ID | MNXM1101909 |
 |
| reference | chebi:231432 |
| formula | C26H40N7O18P3S |
| global charge | -4 |
| mol weight | 863.626 |
| InChIKey | YYGYPCRWZMLSGK-XMWLYHNJSA-J |
| InChI | InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14?,15-,19-,20-,21+,25-/m1/s1 |
| SMILES | CCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] |
MNX internals
| InChI (mnx) | InChI=1/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14?,15-,19-,20-,21+,25-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH:14]([CH2:9][C:17](=[O:36])[S:55][CH2:8][CH2:7][N:28]=[C:16]([CH2:5][CH2:6][N:29]=[C:24]([C@@H:21]([C:26]([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:15]1[C@@H:20]([O:50][P:52]([OH:40])([OH:41])=[O:42])[C@@H:19]([OH:37])[C@H:25]([N:33]2[CH:13]=[N:32][C:18]3=[C:22]([NH2:27])[N:30]=[CH:12][N:31]=[C:23]32)[O:49]1)[OH:38])[OH:39])[OH:35])[OH:34] |
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