SMIRKS
[H]OP(=O)(O[H])O[P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:58])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:49]):[N:20]:[C:19]([N:18]([H:63])[H:64]):[C:24]:3:[N:25]:[C:26]:2[H:50])([H:51])[C@@:47]([O:48][H:61])([H:62])[C@@:45]1([O:46][H:59])[H:60])([H:56])[H:57])(=[O:34])[O:35][H:52])(=[O:38])[O:39][H:53].[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:65])([H:66])[H:67])[H:68]>>[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:1]([C:2]([C:3](=[O:4])[O:5][H:65])([H:66])[H:67])[H:68])N([H])[H]):C([H]):C:1[H].[H]O[P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:58])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:49]):[N:20]:[C:19]([N:18]([H:63])[H:64]):[C:24]:3:[N:25]:[C:26]:2[H:50])([H:51])[C@@:47]([O:48][H:61])([H:62])[C@@:45]1([O:46][H:59])[H:60])([H:56])[H:57])(=[O:34])[O:35][H:52])(=[O:38])[O:39][H:53]
Derived Operators
EVODEX.1-F573 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 9 |
| N | 1 |
| H | 8 |
EVODEX.1-M541 - Mass Difference
67.10214
EVODEX.1-E1396 - Reaction Operator E
[#7:1](-[#6@@:2])(-[H:56])-[H].([#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:69])-[#6@:49](-[#6@:30])(-[#8:50])-[H:71])>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:56].([#8]-[H].[#8:50]-[#6@:49](-[#6@:30])(-[H:71])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:69])
EVODEX.1-C844 - Reaction Operator C
[H]-[#7:6].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:6])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8]
EVODEX.1-N1055 - Reaction Operator N
[H]-[#7:6](-[#6@@:5])-[H:56].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:6](-[#6@@:5])-[H:56])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8]
Source Full Reactions
EVODEX.1-R7778
[N:18]([C:19]1:[N:20]:[C:21]([H:49]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:50]):[N:27]:2[C@:28]1([H:51])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:52])[O:36][P:37](=[O:38])([O:39][H:53])[O:40][P:41](=[O:42])([O:43][H:54])[O:44][H:55])([H:56])[H:57])([H:58])[C@:45]([O:46][H:59])([H:60])[C@:47]1([O:48][H:61])[H:62])([H:63])[H:64].[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:65])([H:66])[H:67])[H:68].[N:6]([C@@:7]([C:8]([C:9]1:[C:10]([H:70]):[C:11]([H:71]):[C:12]([H:72]):[C:13]([H:73]):[C:14]:1[H:74])([H:75])[H:76])([C:15](=[O:16])[O:17][H:77])[H:78])([H:79])[H:80]>>[N:1]([C:2]([C:3](=[O:4])[O:5][H:65])([H:66])[H:67])([C:15]([C@@:7]([N:6]([H:79])[H:80])([C:8]([C:9]1:[C:10]([H:70]):[C:11]([H:71]):[C:12]([H:72]):[C:13]([H:73]):[C:14]:1[H:74])([H:75])[H:76])[H:78])=[O:16])[H:68].[O:17]([P:37]([O:36][P:33]([O:32][C:31]([C@@:30]1([H:58])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:49]):[N:20]:[C:19]([N:18]([H:63])[H:64]):[C:24]:3:[N:25]:[C:26]:2[H:50])([H:51])[C@@:47]([O:48][H:61])([H:62])[C@@:45]1([O:46][H:59])[H:60])([H:56])[H:57])(=[O:34])[O:35][H:52])(=[O:38])[O:39][H:53])[H:77].[H][O:40][P:41](=[O:42])([O:43][H:54])[O:44][H:55]