| Properties | Image |
|---|
| MNX_ID | MNXM37786 |
 |
| reference | metacycM:5-P-NITROPHENYLTHIOADENOSINE |
| formula | C16H16N6O5S |
| global charge | 0 |
| mol weight | 404.408 |
| InChIKey | FBKPPTASIYMHFC-XNIJJKJLSA-N |
| InChI | InChI=1S/C16H16N6O5S/c17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)10(27-16)5-28-9-3-1-8(2-4-9)22(25)26/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1 |
| SMILES | NC1=C2N=CN([C@@H]3O[C@H](CSC4=CC=C([N+](=O)[O-])C=C4)[C@@H](O)[C@H]3O)C2=NC=N1 |
MNX internals
| InChI (mnx) | InChI=1/C16H16N6O5S/c17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)10(27-16)5-28-9-3-1-8(2-4-9)22(25)26/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:9]([S:28][CH2:5][C@@H:10]2[C@@H:12]([OH:23])[C@@H:13]([OH:24])[C@H:16]([N:21]3[CH:7]=[N:20][C:11]4=[C:14]([NH2:17])[N:18]=[CH:6][N:19]=[C:15]43)[O:27]2)=[CH:4][CH:2]=[C:8]1[N+:22]([O-:25])=[O:26] |
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