| Properties | Image |
|---|
| MNX_ID | MNXM1105877 |
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| reference | sabiorkM:30203 |
| formula | C26H42N7O19P3S |
| global charge | 0 |
| mol weight | 881.641 |
| InChIKey | OUFHQHVVFSERRI-RMNRSTNRSA-N |
| InChI | InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13?,14-,18-,19-,20+,24-/m1/s1 |
| SMILES | CC(CC(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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 |
MNX internals
| InChI (mnx) | InChI=1/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13?,14-,18-,19-,20+,24-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:13]([CH2:8][C:16](=[O:35])[OH:36])[C:25](=[O:40])[S:56][CH2:7][CH2:6][N:28]=[C:15]([CH2:4][CH2:5][N:29]=[C:23]([C@@H:20]([C:26]([CH3:2])([CH3:3])[CH2:10][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:9][C@@H:14]1[C@@H:19]([O:51][P:53]([OH:41])([OH:42])=[O:43])[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:50]1)[OH:38])[OH:39])[OH:34] |
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