| Properties | Image |
|---|
| MNX_ID | MNXM1100727 |
 |
| reference | chebi:143008 |
| formula | C32H41N8O18P3S |
| global charge | -4 |
| mol weight | 950.707 |
| InChIKey | MPWARWLZAPSVRG-MCIGHZANSA-J |
| InChI | InChI=1S/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/p-4/t20-,21-,24-,25-,26+,30-/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@H](O)CC1=CNC2=C1C=CC=C2 |
MNX internals
| InChI (mnx) | InChI=1/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/t20-,21-,24-,25-,26+,30-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:32]([CH3:2])([CH2:14][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:13][C@@H:21]1[C@@H:25]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@@H:24]([OH:43])[C@H:30]([N:40]2[CH:16]=[N:39][C:23]3=[C:27]([NH2:33])[N:37]=[CH:15][N:38]=[C:28]32)[O:56]1)[C@H:26]([C:29](=[N:35][CH2:8][CH2:7][C:22](=[N:34][CH2:9][CH2:10][S:62][C:31]([C@@H:20]([CH2:11][C:17]1=[CH:12][NH:36][C:19]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:18]12)[OH:41])=[O:46])[OH:42])[OH:45])[OH:44] |
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