| Properties | Image |
|---|
| MNX_ID | MNXM1583992 |
 |
| reference | sabiorkM:28192 |
| formula | C29H42N7O17P3S |
| global charge | 0 |
| mol weight | 885.676 |
| InChIKey | ATOBVMVSPXOGBP-XJJJFWNASA-N |
| InChI | InChI=1S/C29H42N7O17P3S/c1-16-6-4-5-7-17(16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1 |
| SMILES | Cc1ccccc1C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C29H42N7O17P3S/c1-16-6-4-5-7-17(16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][c:16]1[cH:6][cH:4][cH:5][cH:7][c:17]1[C:28](=[O:41])[S:57][CH2:11][CH2:10][N:31]=[C:19]([CH2:8][CH2:9][N:32]=[C:26]([CH:23]([C:29]([CH3:2])([CH3:3])[CH2:13][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:12][C@@H:18]1[C@@H:22]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:21]([OH:38])[C@H:27]([n:36]2[cH:15][n:35][c:20]3[c:24]([NH2:30])[n:33][cH:14][n:34][c:25]32)[O:51]1)[OH:39])[OH:40])[OH:37] |
|