| Properties | Image |
|---|
| MNX_ID | MNXM166403 |
 |
| reference | sabiorkM:28039 |
| formula | C31H44N7O18P3S |
| global charge | 0 |
| mol weight | 927.713 |
| InChIKey | SQXCAFUOIAKIND-CIGGQGOJSA-N |
| InChI | InChI=1S/C31H44N7O18P3S/c1-31(2,26(42)29(43)34-11-10-21(39)33-12-13-60-22(40)9-6-18-4-7-19(51-3)8-5-18)15-53-59(49,50)56-58(47,48)52-14-20-25(55-57(44,45)46)24(41)30(54-20)38-17-37-23-27(32)35-16-36-28(23)38/h4-9,16-17,20,24-26,30,41-42H,10-15H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-6+/t20-,24-,25-,26+,30-/m1/s1 |
| SMILES | COC1=CC=C(/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)(O)O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C31H44N7O18P3S/c1-31(2,26(42)29(43)34-11-10-21(39)33-12-13-60-22(40)9-6-18-4-7-19(51-3)8-5-18)15-53-59(49,50)56-58(47,48)52-14-20-25(55-57(44,45)46)24(41)30(54-20)38-17-37-23-27(32)35-16-36-28(23)38/h4-9,16-17,20,24-26,30,41-42H,10-15H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-6+/t20-,24-,25-,26+,30-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:31]([CH3:2])([CH2:15][O:53][P:59]([OH:49])(=[O:50])[O:56][P:58]([OH:47])(=[O:48])[O:52][CH2:14][C@@H:20]1[C@@H:25]([O:55][P:57]([OH:44])([OH:45])=[O:46])[C@@H:24]([OH:41])[C@H:30]([N:38]2[CH:17]=[N:37][C:23]3=[C:27]([NH2:32])[N:35]=[CH:16][N:36]=[C:28]32)[O:54]1)[C@H:26]([C:29](=[N:34][CH2:11][CH2:10][C:21](=[N:33][CH2:12][CH2:13][S:60][C:22](/[CH:9]=[CH:6]/[C:18]1=[CH:5][CH:8]=[C:19]([O:51][CH3:3])[CH:7]=[CH:4]1)=[O:40])[OH:39])[OH:43])[OH:42] |
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