SMIRKS
[H][N:47]([C:46]([C:45]([H:118])([H:119])[H:120])([C:48]([N:49]([H:115])[H:116])=[O:50])[H:117])[H:113]>>[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(N3:C([H]):C([H]):C(=O):N([H]):C:3=O)[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[C@@]([H])(C(=O)[N:47]([C:46]([C:45]([H:118])([H:119])[H:120])([C:48]([N:49]([H:115])[H:116])=[O:50])[H:117])[H:113])C([H])([H])[H])[C@]1([H])O[H]
Derived Operators
EVODEX.1-F576 - Elemental Balance
| P | 2 |
| O | 18 |
| C | 20 |
| N | 3 |
| H | 29 |
EVODEX.1-M174 - Mass Difference
661.09217
EVODEX.1-E1399 - Reaction Operator E
[#7:45](-[#6:46])(-[H:118])-[H]>>[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]2(-[H])-[#8]-[#6@](-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-2(-[#8]-[H])-[H])(-[H])-[H])(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#7:45](-[#6:46])-[H:118])-[H])-[H])-[H])(-[H])(-[H])-[H]
EVODEX.1-C182 - Reaction Operator C
[H]-[#7:45]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:45])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H]
EVODEX.1-N96 - Reaction Operator N
[H]-[#7:45](-[#6:46])-[H:118]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:45](-[#6:46])-[H:118])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H]
Source Full Reactions
EVODEX.1-R7906
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:82])[C@:6]([O:7][P:8](=[O:9])([O:10][H:83])[O:11][P:12](=[O:13])([O:14][H:84])[O:15][C:16]([C@@:17]2([H:85])[O:18][C@:19]([N:20]3:[C:21]([H:86]):[C:22]([H:87]):[C:23](=[O:24]):[N:25]([H:88]):[C:26]:3=[O:27])([H:89])[C@@:28]([O:29][H:90])([H:91])[C@@:30]2([O:31][H:92])[H:93])([H:94])[H:95])([H:96])[O:32][C@@:33]([C:34]([O:35][H:97])([H:98])[H:99])([H:100])[C@:36]([O:37][H:101])([H:102])[C@@:38]1([O:39][C@:40]([C:41]([H:103])([H:104])[H:105])([C:42](=[O:43])[O:44][H:106])[H:107])[H:108])[H:109])([H:110])([H:111])[H:112].[H][N:47]([C:46]([C:45]([H:118])([H:119])[H:120])([C:48]([N:49]([H:115])[H:116])=[O:50])[H:117])[H:113].[N:51]([C:52]1:[N:53]:[C:54]([H:121]):[N:55]:[C:56]2:[C:57]:1:[N:58]:[C:59]([H:122]):[N:60]:2[C@:61]1([H:123])[O:62][C@@:63]([C:64]([O:65][P:66](=[O:67])([O:68][H:124])[O:69][P:70](=[O:71])([O:72][H:125])[O:73][P:74](=[O:75])([O:76][H:126])[O:77][H:127])([H:128])[H:129])([H:130])[C@:78]([O:79][H:131])([H:132])[C@:80]1([O:81][H:133])[H:134])([H:135])[H:136]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:82])[C@:6]([O:7][P:8](=[O:9])([O:10][H:83])[O:11][P:12](=[O:13])([O:14][H:84])[O:15][C:16]([C@@:17]2([H:85])[O:18][C@:19]([N:20]3:[C:21]([H:86]):[C:22]([H:87]):[C:23](=[O:24]):[N:25]([H:88]):[C:26]:3=[O:27])([H:89])[C@@:28]([O:29][H:90])([H:91])[C@@:30]2([O:31][H:92])[H:93])([H:94])[H:95])([H:96])[O:32][C@@:33]([C:34]([O:35][H:97])([H:98])[H:99])([H:100])[C@:36]([O:37][H:101])([H:102])[C@@:38]1([O:39][C@:40]([C:41]([H:103])([H:104])[H:105])([C:42](=[O:43])[N:47]([C:46]([C:45]([H:118])([H:119])[H:120])([C:48]([N:49]([H:115])[H:116])=[O:50])[H:117])[H:113])[H:107])[H:108])[H:109])([H:110])([H:111])[H:112].[O:44]([P:70]([O:69][P:66]([O:65][C:64]([C@@:63]1([H:130])[O:62][C@:61]([N:60]2:[C:56]3:[N:55]:[C:54]([H:121]):[N:53]:[C:52]([N:51]([H:135])[H:136]):[C:57]:3:[N:58]:[C:59]:2[H:122])([H:123])[C@@:80]([O:81][H:133])([H:134])[C@@:78]1([O:79][H:131])[H:132])([H:128])[H:129])(=[O:67])[O:68][H:124])(=[O:71])[O:72][H:125])[H:106].[H][O:73][P:74](=[O:75])([O:76][H:126])[O:77][H:127]