| Properties | Image |
|---|
| MNX_ID | MNXM1096345 |
 |
| reference | keggC:C22238 |
| formula | C17H21N4O10P |
| global charge | 0 |
| mol weight | 472.347 |
| InChIKey | KCUDJGDZWIJRDN-SCRDCRAPSA-N |
| InChI | InChI=1S/C17H21N4O10P/c1-7-3-9-10(4-8(7)2)21(27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-32(28,29)30/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,14-/m0/s1 |
| SMILES | CC1=CC2=C(C=C1C)[N+]([O-])=C1C(=O)NC(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C17H21N4O10P/c1-7-3-9-10(4-8(7)2)21(27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-32(28,29)30/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,14-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:7]1=[CH:3][C:9]2=[C:10]([CH:4]=[C:8]1[CH3:2])[N+:21]([O-:27])=[C:13]1[C:15](=[N:18][C:17](=[O:26])[N:19]=[C:16]1[OH:25])[N:20]2[CH2:5][C@@H:11]([C@@H:14]([C@@H:12]([CH2:6][O:31][P:32]([OH:28])([OH:29])=[O:30])[OH:23])[OH:24])[OH:22] |
|