| Properties | Image |
|---|
| MNX_ID | MNXM36794 |
 |
| reference | metacycM:CPD0-1364 |
| formula | C21H26N6O14P2 |
| global charge | -2 |
| mol weight | 648.415 |
| InChIKey | NRKZYQNTPCVMPW-PLEFRAQWSA-L |
| InChI | InChI=1S/C21H28N6O14P2/c22-18-13-19(24-8-23-18)27(9-25-13)21-17(32)15(30)12(40-21)7-38-43(35,36)41-42(33,34)37-6-11-14(29)16(31)20(39-11)26-3-1-2-10(4-26)5-28/h1,3-5,8-9,11-12,14-17,20-21,29-32H,2,6-7H2,(H,33,34)(H,35,36)(H2,22,23,24)/p-2/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1 |
| SMILES | NC1=C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](N5C=CCC(C=O)=C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1 |
MNX internals
| InChI (mnx) | InChI=1/C21H28N6O14P2/c22-18-13-19(24-8-23-18)27(9-25-13)21-17(32)15(30)12(40-21)7-38-43(35,36)41-42(33,34)37-6-11-14(29)16(31)20(39-11)26-3-1-2-10(4-26)5-28/h1,3-5,8-9,11-12,14-17,20-21,29-32H,2,6-7H2,(H,33,34)(H,35,36)(H2,22,23,24)/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][N:26]([C@H:20]2[C@H:16]([OH:31])[C@H:14]([OH:29])[C@@H:11]([CH2:6][O:37][P:42]([OH:33])(=[O:34])[O:41][P:43]([OH:35])(=[O:36])[O:38][CH2:7][C@@H:12]3[C@@H:15]([OH:30])[C@@H:17]([OH:32])[C@H:21]([N:27]4[CH:9]=[N:25][C:13]5=[C:18]([NH2:22])[N:23]=[CH:8][N:24]=[C:19]54)[O:40]3)[O:39]2)[CH:4]=[C:10]([CH:5]=[O:28])[CH2:2]1 |
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