| Properties | Image |
|---|
| MNX_ID | MNXM164152 |
 |
| reference | vmhM:CE5875 |
| formula | C27H37N7O19P3S |
| global charge | -5 |
| mol weight | 888.612 |
| InChIKey | CDVNWVJDESFYAB-JAYZZOFUSA-I |
| InChI | InChI=1S/C27H42N7O19P3S/c1-14(4-5-17(36)37)26(41)57-9-8-29-16(35)6-7-30-24(40)21(39)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-20(52-54(42,43)44)19(38)25(51-15)34-13-33-18-22(28)31-12-32-23(18)34/h4,12-13,15,19-21,25,38-39H,5-11H2,1-3H3,(H,29,35)(H,30,40)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-4+/t15-,19-,20-,21+,25-/m0/s1 |
| SMILES | C/C(=C\CC(=O)[O-])C(=O)SCCN=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/C27H42N7O19P3S/c1-14(4-5-17(36)37)26(41)57-9-8-29-16(35)6-7-30-24(40)21(39)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-20(52-54(42,43)44)19(38)25(51-15)34-13-33-18-22(28)31-12-32-23(18)34/h4,12-13,15,19-21,25,38-39H,5-11H2,1-3H3,(H,29,35)(H,30,40)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-4+/t15-,19-,20-,21+,25-/m0/s1 |
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| SMILES (mnx) | [CH3:1]/[C:14](=[CH:4]\[CH2:5][C:17](=[O:36])[OH:37])[C:26](=[O:41])[S:57][CH2:9][CH2:8][N:29]=[C:16]([CH2:6][CH2:7][N:30]=[C:24]([C@H:21]([C:27]([CH3:2])([CH3:3])[CH2:11][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:10][C@H:15]1[C@H:20]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@H:19]([OH:38])[C@@H:25]([N:34]2[CH:13]=[N:33][C:18]3=[C:22]([NH2:28])[N:31]=[CH:12][N:32]=[C:23]32)[O:51]1)[OH:39])[OH:40])[OH:35] |
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