| Properties | Image |
|---|
| MNX_ID | MNXM163669 |
 |
| reference | sabiorkM:18782 |
| formula | C32H45N8O17P3S |
| global charge | 0 |
| mol weight | 938.74 |
| InChIKey | IXFKVXFSQBQASQ-GRBGHKMPSA-N |
| InChI | InChI=1S/C32H45N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-6,13,16-17,21,25-27,31,36,43-44H,7-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/t21-,25-,26-,27+,31-/m1/s1 |
| SMILES | CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC1=CNC2=CC=CC=C12 |
MNX internals
| InChI (mnx) | InChI=1/C32H45N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-6,13,16-17,21,25-27,31,36,43-44H,7-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/t21-,25-,26-,27+,31-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:32]([CH3:2])([CH2:15][O:54][P:60]([OH:51])(=[O:52])[O:57][P:59]([OH:49])(=[O:50])[O:53][CH2:14][C@@H:21]1[C@@H:26]([O:56][P:58]([OH:46])([OH:47])=[O:48])[C@@H:25]([OH:43])[C@H:31]([N:40]2[CH:17]=[N:39][C:24]3=[C:28]([NH2:33])[N:37]=[CH:16][N:38]=[C:29]32)[O:55]1)[C@H:27]([C:30](=[N:35][CH2:10][CH2:9][C:22](=[N:34][CH2:11][CH2:12][S:61][C:23]([CH2:8][CH2:7][C:18]1=[CH:13][NH:36][C:20]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:19]12)=[O:42])[OH:41])[OH:45])[OH:44] |
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