| Properties | Image |
|---|
| MNX_ID | MNXM588097 |
 |
| reference | keggC:C04423 |
| formula | C21H27N6O15P2 |
| global charge | 1 |
| mol weight | 665.422 |
| InChIKey | DGVSIBCCYUVRNA-NNYOXOHSSA-O |
| InChI | InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
| SMILES | NC(=O)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C4N=CNC5=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][C:9]([C:17](=[NH:22])[OH:32])=[CH:4][N+:26]([C@H:20]2[C@H:15]([OH:30])[C@H:13]([OH:28])[C@@H:10]([CH2:5][O:38][P:43](=[O:34])([OH:35])[O:42][P:44](=[O:36])([O-:37])[O:39][CH2:6][C@@H:11]3[C@@H:14]([OH:29])[C@@H:16]([OH:31])[C@H:21]([N:27]4[CH:8]=[N:25][C:12]5=[C:18]4[N:23]=[CH:7][N:24]=[C:19]5[OH:33])[O:41]3)[O:40]2)=[CH:3]1 |
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