SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:18]([O:17][C:16]([C@:15]1([H:60])[C@:13]([O:14][H:52])([H:53])[C:12]([H:50])([H:51])[C@@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:47]):[N:3]:[C:2]([N:1]([H:61])[H:62]):[C:7]:3:[N:8]:[C:9]:2[H:48])([H:49])[O:30]1)([H:58])[H:59])(=[O:19])[O:20][H:54].[H][O:33][P:32](=[O:31])([O:34][H:64])[O:35][C@@:36]1([H:65])[O:37][C@@:38]([C:39]([O:40][H:66])([H:67])[H:68])([H:69])[C@:41]([O:42][H:70])([H:71])[C@@:43]([O:44][H:72])([H:73])[C@:45]1([O:46][H:74])[H:75]>>[N:1]([C:2]1:[N:3]:[C:4]([H:47]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:48]):[N:10]:2[C@@:11]1([H:49])[C:12]([H:50])([H:51])[C@@:13]([O:14][H:52])([H:53])[C@:15]([C:16]([O:17][P:18](=[O:19])([O:20][H:54])[O:33][P:32](=[O:31])([O:34][H:64])[O:35][C@@:36]2([H:65])[O:37][C@@:38]([C:39]([O:40][H:66])([H:67])[H:68])([H:69])[C@:41]([O:42][H:70])([H:71])[C@@:43]([O:44][H:72])([H:73])[C@:45]2([O:46][H:74])[H:75])([H:58])[H:59])([H:60])[O:30]1)([H:61])[H:62]
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-R4403
[N:1]([C:2]1:[N:3]:[C:4]([H:47]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:48]):[N:10]:2[C@@:11]1([H:49])[C:12]([H:50])([H:51])[C@@:13]([O:14][H:52])([H:53])[C@:15]([C:16]([O:17][P:18](=[O:19])([O:20][H:54])[O:21][P:22](=[O:23])([O:24][H:55])[O:25][P:26](=[O:27])([O:28][H:56])[O:29][H:57])([H:58])[H:59])([H:60])[O:30]1)([H:61])[H:62].[H][O:33][P:32](=[O:31])([O:34][H:64])[O:35][C@@:36]1([H:65])[O:37][C@@:38]([C:39]([O:40][H:66])([H:67])[H:68])([H:69])[C@:41]([O:42][H:70])([H:71])[C@@:43]([O:44][H:72])([H:73])[C@:45]1([O:46][H:74])[H:75]>>[N:1]([C:2]1:[N:3]:[C:4]([H:47]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:48]):[N:10]:2[C@@:11]1([H:49])[C:12]([H:50])([H:51])[C@@:13]([O:14][H:52])([H:53])[C@:15]([C:16]([O:17][P:18](=[O:19])([O:20][H:54])[O:33][P:32](=[O:31])([O:34][H:64])[O:35][C@@:36]2([H:65])[O:37][C@@:38]([C:39]([O:40][H:66])([H:67])[H:68])([H:69])[C@:41]([O:42][H:70])([H:71])[C@@:43]([O:44][H:72])([H:73])[C@:45]2([O:46][H:74])[H:75])([H:58])[H:59])([H:60])[O:30]1)([H:61])[H:62].[H][O:21][P:22](=[O:23])([O:24][H:55])[O:25][P:26](=[O:27])([O:28][H:56])[O:29][H:57]