| Properties | Image |
|---|
| MNX_ID | MNXM10181 |
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| reference | metacycM:CPD-12679 |
| formula | C25H37ClN7O18P3S |
| global charge | -4 |
| mol weight | 884.044 |
| InChIKey | CWLUDLDKZXZJCX-VKBDFPRVSA-J |
| InChI | InChI=1S/C25H41ClN7O18P3S/c1-25(2,20(38)23(39)29-4-3-15(35)28-5-6-55-16(36)7-13(34)8-26)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,37-38H,3-10H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14+,18+,19+,20-,24+/m0/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[C@H](O)CCl |
MNX internals
| InChI (mnx) | InChI=1/C25H41ClN7O18P3S/c1-25(2,20(38)23(39)29-4-3-15(35)28-5-6-55-16(36)7-13(34)8-26)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,37-38H,3-10H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14+,18+,19+,20-,24+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:25]([CH3:2])([CH2:10][O:48][P:54]([OH:45])(=[O:46])[O:51][P:53]([OH:43])(=[O:44])[O:47][CH2:9][C@@H:14]1[C@@H:19]([O:50][P:52]([OH:40])([OH:41])=[O:42])[C@@H:18]([OH:37])[C@H:24]([N:33]2[CH:12]=[N:32][C:17]3=[C:21]([NH2:27])[N:30]=[CH:11][N:31]=[C:22]32)[O:49]1)[C@H:20]([C:23](=[N:29][CH2:4][CH2:3][C:15](=[N:28][CH2:5][CH2:6][S:55][C:16]([CH2:7][C@@H:13]([CH2:8][Cl:26])[OH:34])=[O:36])[OH:35])[OH:39])[OH:38] |
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