SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:17]([O:16][C:15]([C@:14]1([H:61])[C@:12]([O:13][H:53])([H:54])[C:11]([H:51])([H:52])[C@@:10]([N:9]2:[C:8]([H:49]):[N:7]:[C:6]3:[C:4](=[O:5]):[N:3]([H:48]):[C:2](=[N:1][H:63]):[N:31]([H:62]):[C:30]:3:2)([H:50])[O:29]1)([H:59])[H:60])(=[O:18])[O:19][H:55].[H][O:34][P:33](=[O:32])([O:35][H:65])[O:36][C@@:37]1([H:66])[O:38][C@@:39]([C:40]([O:41][H:67])([H:68])[H:69])([H:70])[C@:42]([O:43][H:71])([H:72])[C@@:44]([O:45][H:73])([H:74])[C@@:46]1([O:47][H:75])[H:76]>>[N:1](=[C:2]1:[N:3]([H:48]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:49]):[N:9]([C@@:10]3([H:50])[C:11]([H:51])([H:52])[C@@:12]([O:13][H:53])([H:54])[C@:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:55])[O:34][P:33](=[O:32])([O:35][H:65])[O:36][C@@:37]4([H:66])[O:38][C@@:39]([C:40]([O:41][H:67])([H:68])[H:69])([H:70])[C@:42]([O:43][H:71])([H:72])[C@@:44]([O:45][H:73])([H:74])[C@@:46]4([O:47][H:75])[H:76])([H:59])[H:60])([H:61])[O:29]3):[C:30]:2:[N:31]:1[H:62])[H:63]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E698 - Reaction Operator E
[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#15:33]-[#8:34]-[H]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#15:33]
EVODEX.1-C478 - Reaction Operator C
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:16].[#6@:11]).[H]-[#8:32]>>([#15:16]-[#8:32].[#6@@:11])
EVODEX.1-N1357 - Reaction Operator N
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:18](-[#8:17])(=[#8:19])-[#8:20].[#8:14]-[#6@@:13](-[#6@:15])(-[H:53])-[#6:12]).[H]-[#8:33]-[#15:32]>>([#6:12]-[#6@@:13](-[#8:14])(-[H:53])-[#6@:15].[#8:17]-[#15:18](=[#8:19])(-[#8:20])-[#8:33]-[#15:32])
EVODEX.1-Em31 - Reaction Operator Em
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
EVODEX.1-Nm32 - Reaction Operator Nm
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
Source Full Reactions
EVODEX.1-R4385
[N:1](=[C:2]1:[N:3]([H:48]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:49]):[N:9]([C@@:10]3([H:50])[C:11]([H:51])([H:52])[C@@:12]([O:13][H:53])([H:54])[C@:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:55])[O:20][P:21](=[O:22])([O:23][H:56])[O:24][P:25](=[O:26])([O:27][H:57])[O:28][H:58])([H:59])[H:60])([H:61])[O:29]3):[C:30]:2:[N:31]:1[H:62])[H:63].[H][O:34][P:33](=[O:32])([O:35][H:65])[O:36][C@@:37]1([H:66])[O:38][C@@:39]([C:40]([O:41][H:67])([H:68])[H:69])([H:70])[C@:42]([O:43][H:71])([H:72])[C@@:44]([O:45][H:73])([H:74])[C@@:46]1([O:47][H:75])[H:76]>>[N:1](=[C:2]1:[N:3]([H:48]):[C:4](=[O:5]):[C:6]2:[N:7]:[C:8]([H:49]):[N:9]([C@@:10]3([H:50])[C:11]([H:51])([H:52])[C@@:12]([O:13][H:53])([H:54])[C@:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:55])[O:34][P:33](=[O:32])([O:35][H:65])[O:36][C@@:37]4([H:66])[O:38][C@@:39]([C:40]([O:41][H:67])([H:68])[H:69])([H:70])[C@:42]([O:43][H:71])([H:72])[C@@:44]([O:45][H:73])([H:74])[C@@:46]4([O:47][H:75])[H:76])([H:59])[H:60])([H:61])[O:29]3):[C:30]:2:[N:31]:1[H:62])[H:63].[H][O:20][P:21](=[O:22])([O:23][H:56])[O:24][P:25](=[O:26])([O:27][H:57])[O:28][H:58]