SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(=O):N([H]):C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:24](=[O:25])([O:26][H:48])[O:27][H:49].[H][O:32][C:33]([C@@:34]1([H:57])[O:35][C:36]([O:37][H:58])([H:59])[C@@:38]([O:39][H:60])([H:61])[C@@:40]1([O:41][H:62])[H:63])([H:64])[H:65]>>[P:24](=[O:25])([O:26][H:48])([O:27][H:49])[O:32][C:33]([C@@:34]1([H:57])[O:35][C:36]([O:37][H:58])([H:59])[C@@:38]([O:39][H:60])([H:61])[C@@:40]1([O:41][H:62])[H:63])([H:64])[H:65]
Derived Operators
EVODEX.1-F284 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -4 |
| H | -14 |
EVODEX.1-M313 - Mass Difference
-428.01352
EVODEX.1-E1041 - Reaction Operator E
[#8:3](-[#6@@:2])-[H].[#8]=[#6]1:[#7](-[H]):[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:38](=[#8:39])(-[#8:40])-[#8:41])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H]>>[#8:3](-[#6@@:2])-[#15:38](=[#8:39])(-[#8:40])-[#8:41]
EVODEX.1-C979 - Reaction Operator C
[H]-[#8:6].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:30]>>[#8:6]-[#15:30]
EVODEX.1-N1216 - Reaction Operator N
[H]-[#8:6]-[#6:4].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](=[#8]):[#7](-[H]):[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:30](=[#8:31])(-[#8:32])-[#8:33]>>[#6:4]-[#8:6]-[#15:30](=[#8:31])(-[#8:32])-[#8:33]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R3939
[O:1]=[C:2]1:[N:3]([H:42]):[C:4]([H:43]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:44]):[N:10]:2[C@:11]1([H:45])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:46])[O:19][P:20](=[O:21])([O:22][H:47])[O:23][P:24](=[O:25])([O:26][H:48])[O:27][H:49])([H:50])[H:51])([H:52])[C@:28]([O:29][H:53])([H:54])[C@:30]1([O:31][H:55])[H:56].[H][O:32][C:33]([C@@:34]1([H:57])[O:35][C:36]([O:37][H:58])([H:59])[C@@:38]([O:39][H:60])([H:61])[C@@:40]1([O:41][H:62])[H:63])([H:64])[H:65]>>[H][O:23][P:20]([O:19][P:16]([O:15][C:14]([C@@:13]1([H:52])[O:12][C@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:43]):[N:3]([H:42]):[C:2](=[O:1]):[C:7]:3:[N:8]:[C:9]:2[H:44])([H:45])[C@@:30]([O:31][H:55])([H:56])[C@@:28]1([O:29][H:53])[H:54])([H:50])[H:51])(=[O:17])[O:18][H:46])(=[O:21])[O:22][H:47].[P:24](=[O:25])([O:26][H:48])([O:27][H:49])[O:32][C:33]([C@@:34]1([H:57])[O:35][C:36]([O:37][H:58])([H:59])[C@@:38]([O:39][H:60])([H:61])[C@@:40]1([O:41][H:62])[H:63])([H:64])[H:65]