| Properties | Image |
|---|
| MNX_ID | MNXM36544 |
 |
| reference | chebi:189556 |
| formula | C29H38N7O18P3S |
| global charge | -4 |
| mol weight | 897.643 |
| InChIKey | WOPRCGRQVLJGCX-CECATXLMSA-J |
| InChI | InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-7-6-19(38)31-8-9-58-20(39)11-16-4-3-5-17(37)10-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-5,10,14-15,18,22-24,28,37,40-41H,6-9,11-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/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)CC1=CC=CC(O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-7-6-19(38)31-8-9-58-20(39)11-16-4-3-5-17(37)10-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-5,10,14-15,18,22-24,28,37,40-41H,6-9,11-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:29]([CH3:2])([CH2:13][O:51][P:57]([OH:48])(=[O:49])[O:54][P:56]([OH:46])(=[O:47])[O:50][CH2:12][C@@H:18]1[C@@H:23]([O:53][P:55]([OH:43])([OH:44])=[O:45])[C@@H:22]([OH:40])[C@H:28]([N:36]2[CH:15]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:14][N:34]=[C:26]32)[O:52]1)[C@H:24]([C:27](=[N:32][CH2:7][CH2:6][C:19](=[N:31][CH2:8][CH2:9][S:58][C:20]([CH2:11][C:16]1=[CH:10][C:17]([OH:37])=[CH:5][CH:3]=[CH:4]1)=[O:39])[OH:38])[OH:42])[OH:41] |
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