SMIRKS
[H]O[C@@]1([H])C([H])([H])[C@]([H])(N2:C([H]):C([H]):C(N([H])[H]):N:C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[P:21](=[O:22])([O:23][H:48])[O:24][H:49].[H][O:29][C:30]([C@@:31]1([H:55])[O:32][C:33]([O:34][H:56])([H:57])[C@@:35]([O:36][H:58])([H:59])[C@@:37]1([O:38][H:60])[H:61])([H:62])[H:63]>>[P:21](=[O:22])([O:23][H:48])([O:24][H:49])[O:29][C:30]([C@@:31]1([H:55])[O:32][C:33]([O:34][H:56])([H:57])[C@@:35]([O:36][H:58])([H:59])[C@@:37]1([O:38][H:60])[H:61])([H:62])[H:63]
Derived Operators
EVODEX.1-F443 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -9 |
| N | -3 |
| H | -15 |
EVODEX.1-M426 - Mass Difference
-387.02335
EVODEX.1-E1252 - Reaction Operator E
[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#7](-[#6@@]2(-[H])-[#6](-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:21](=[#8:22])(-[#8:23])-[#8:24])(-[H])-[H])(-[H])-[#8]-2):[#6](=[#8]):[#7]:1)(-[H])-[H].[#8:29](-[#6:30])-[H]>>[#15:21](=[#8:22])(-[#8:23])(-[#8:24])-[#8:29]-[#6:30]
EVODEX.1-C878 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:21].[H]-[#8:29]>>[#15:21]-[#8:29]
EVODEX.1-N1104 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:21](=[#8:22])(-[#8:23])-[#8:24].[H]-[#8:29]-[#6:30]>>[#15:21](=[#8:22])(-[#8:23])(-[#8:24])-[#8:29]-[#6:30]
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-R3940
[N:1]([C:2]1:[C:3]([H:39]):[C:4]([H:40]):[N:5]([C@@:6]2([H:41])[C:7]([H:42])([H:43])[C@@:8]([O:9][H:44])([H:45])[C@:10]([C:11]([O:12][P:13](=[O:14])([O:15][H:46])[O:16][P:17](=[O:18])([O:19][H:47])[O:20][P:21](=[O:22])([O:23][H:48])[O:24][H:49])([H:50])[H:51])([H:52])[O:25]2):[C:26](=[O:27]):[N:28]:1)([H:53])[H:54].[H][O:29][C:30]([C@@:31]1([H:55])[O:32][C:33]([O:34][H:56])([H:57])[C@@:35]([O:36][H:58])([H:59])[C@@:37]1([O:38][H:60])[H:61])([H:62])[H:63]>>[H][O:20][P:17]([O:16][P:13]([O:12][C:11]([C@:10]1([H:52])[C@:8]([O:9][H:44])([H:45])[C:7]([H:42])([H:43])[C@@:6]([N:5]2:[C:4]([H:40]):[C:3]([H:39]):[C:2]([N:1]([H:53])[H:54]):[N:28]:[C:26]:2=[O:27])([H:41])[O:25]1)([H:50])[H:51])(=[O:14])[O:15][H:46])(=[O:18])[O:19][H:47].[P:21](=[O:22])([O:23][H:48])([O:24][H:49])[O:29][C:30]([C@@:31]1([H:55])[O:32][C:33]([O:34][H:56])([H:57])[C@@:35]([O:36][H:58])([H:59])[C@@:37]1([O:38][H:60])[H:61])([H:62])[H:63]