| Properties | Image |
|---|
| MNX_ID | MNXM818587 |
 |
| reference | metacycM:CPD-20237 |
| formula | C36H30N8O15PS2 |
| global charge | -3 |
| mol weight | 909.785 |
| InChIKey | PNHDPLVXOCIMIE-RLRJIRQBSA-K |
| InChI | InChI=1S/C36H33N8O15PS2/c37-32-29-34(39-18-38-32)44(19-40-29)36-31(46)30(45)28(56-36)17-55-60(47,48)57-35-26(15-21-6-10-23(11-7-21)58-61(49,50)51)42-33-25(14-20-4-2-1-3-5-20)41-27(16-43(33)35)22-8-12-24(13-9-22)59-62(52,53)54/h1-13,16,18-19,28,30-31,36,45-46H,14-15,17H2,(H,47,48)(H2,37,38,39)(H,49,50,51)(H,52,53,54)/p-3/t28-,30-,31-,36-/m1/s1 |
| SMILES | NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OC2=C(CC3=CC=C(OS(=O)(=O)[O-])C=C3)N=C3C(CC4=CC=CC=C4)=NC(C4=CC=C(OS(=O)(=O)[O-])C=C4)=CN32)[C@@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C36H33N8O15PS2/c37-32-29-34(39-18-38-32)44(19-40-29)36-31(46)30(45)28(56-36)17-55-60(47,48)57-35-26(15-21-6-10-23(11-7-21)58-61(49,50)51)42-33-25(14-20-4-2-1-3-5-20)41-27(16-43(33)35)22-8-12-24(13-9-22)59-62(52,53)54/h1-13,16,18-19,28,30-31,36,45-46H,14-15,17H2,(H,47,48)(H2,37,38,39)(H,49,50,51)(H,52,53,54)/t28-,30-,31-,36-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:20]([CH2:14][C:25]2=[N:41][C:27]([C:22]3=[CH:9][CH:13]=[C:24]([O:59][S:62]([OH:52])(=[O:53])=[O:54])[CH:12]=[CH:8]3)=[CH:16][N:43]3[C:33]2=[N:42][C:26]([CH2:15][C:21]2=[CH:7][CH:11]=[C:23]([O:58][S:61]([OH:49])(=[O:50])=[O:51])[CH:10]=[CH:6]2)=[C:35]3[O:57][P:60]([OH:47])(=[O:48])[O:55][CH2:17][C@@H:28]2[C@@H:30]([OH:45])[C@@H:31]([OH:46])[C@H:36]([N:44]3[CH:19]=[N:40][C:29]4=[C:32]([NH2:37])[N:38]=[CH:18][N:39]=[C:34]43)[O:56]2)[CH:5]=[CH:3]1 |
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