| Properties | Image |
|---|
| MNX_ID | MNXM153221 |
 |
| reference | chebi:34615 |
| formula | C14H23N8NaO9S3 |
| global charge | 0 |
| mol weight | 566.576 |
| InChIKey | KHQJKXHCWOHDQD-HGUWTHONSA-M |
| InChI | InChI=1S/C14H14N8O4S3.Na.5H2O/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;;;;;;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);;5*1H2/q;+1;;;;;/p-1/t9-,12-;;;;;;/m1....../s1 |
| SMILES | CC1=NN=C(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CN4C=NN=N4)[C@H]3SC2)S1.O.O.O.O.O.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C14H14N8O4S3.Na.5H2O/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;;;;;;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);;5*1H2/q;+1;;;;;/t9-,12-;;;;;;/m1....../s1 |
 |
| SMILES (mnx) | [CH3:1][C:6]1=[N:17][N:18]=[C:14]([S:28][CH2:4][C:7]2=[C:10]([C:13](=[O:25])[OH:26])[N:22]3[C:11](=[O:24])[C@@H:9]([N:16]=[C:8]([CH2:2][N:21]4[CH:5]=[N:15][N:19]=[N:20]4)[OH:23])[C@H:12]3[S:27][CH2:3]2)[S:29]1.[Na+:30].[OH2:31].[OH2:32].[OH2:33].[OH2:34].[OH2:35] |
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