| Properties | Image |
|---|
| MNX_ID | MNXM45989 |
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| reference | chebi:31375 |
| formula | C17H18N5NaO6S2 |
| global charge | 0 |
| mol weight | 475.484 |
| InChIKey | QRIBXVGHDLFNNE-VQWMGBAQSA-M |
| InChI | InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/p-1/b21-10-;/t9-,11+,15+;/m0./s1 |
| SMILES | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([C@@H]3CCCO3)CS[C@H]12)C1=CSC(N)=N1.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/b21-10-;/t9-,11+,15+;/m0./s1 |
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| SMILES (mnx) | [CH3:1][O:27]/[N:21]=[C:10]([C:8]1=[CH:6][S:30][C:17](=[NH:18])[NH:19]1)\[C:13](=[N:20]\[C@@H:11]1[C:14](=[O:24])[N:22]2[C:12]([C:16](=[O:25])[OH:26])=[C:7]([C@@H:9]3[CH2:3][CH2:2][CH2:4][O:28]3)[CH2:5][S:29][C@H:15]12)[OH:23].[Na+:31] |
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