18O
Summary
| Name: | N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine |
| Synonyms: | 4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine; N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine |
| Formula: | C14 H18 N4 O7 S |
| Formal charge: | 0 |
| Formula weight: | 386.38 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(2E)-2-(4-nitrobenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.7.0 | 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc([N+]([O-])=O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@@H](NC(=S)N\N=C\c2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](NC(=S)NN=Cc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C14H18N4O7S/c19-6-9-10(20)11(21)12(22)13(25-9)16-14(26)17-15-5-7-1-3-8(4-2-7)18(23)24/h1-5,9-13,19-22H,6H2,(H2,16,17,26)/b15-5+/t9-,10-,11+,12-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | GUSXRMQWONZMDY-IVSPNHRTSA-N |
