| Properties | Image |
|---|
| MNX_ID | MNXM10927 |
 |
| reference | metacycM:CPD-12675 |
| formula | C26H36ClN7O19P3S |
| global charge | -5 |
| mol weight | 911.046 |
| InChIKey | JBXARLINRLQPIS-MIZDRFBCSA-I |
| InChI | InChI=1S/C26H41ClN7O19P3S/c1-26(2,19(37)22(38)30-6-4-15(35)29-7-8-57-25(41)13(3-5-27)24(39)40)10-50-56(47,48)53-55(45,46)49-9-14-18(52-54(42,43)44)17(36)23(51-14)34-12-33-16-20(28)31-11-32-21(16)34/h11-14,17-19,23,36-37H,3-10H2,1-2H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 |
| SMILES | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CCCl)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C26H41ClN7O19P3S/c1-26(2,19(37)22(38)30-6-4-15(35)29-7-8-57-25(41)13(3-5-27)24(39)40)10-50-56(47,48)53-55(45,46)49-9-14-18(52-54(42,43)44)17(36)23(51-14)34-12-33-16-20(28)31-11-32-21(16)34/h11-14,17-19,23,36-37H,3-10H2,1-2H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t13?,14-,17-,18-,19+,23-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:26]([CH3:2])([CH2:10][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:9][C@@H:14]1[C@@H:18]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:17]([OH:36])[C@H:23]([N:34]2[CH:12]=[N:33][C:16]3=[C:20]([NH2:28])[N:31]=[CH:11][N:32]=[C:21]32)[O:51]1)[C@H:19]([C:22](=[N:30][CH2:6][CH2:4][C:15](=[N:29][CH2:7][CH2:8][S:57][C:25]([CH:13]([CH2:3][CH2:5][Cl:27])[C:24](=[O:39])[OH:40])=[O:41])[OH:35])[OH:38])[OH:37] |
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