Chemical Component Summary |
|---|
| Name | 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL |
|---|
| Synonyms | 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL |
|---|
| Systematic Name (OpenEye OEToolkits) | 3-[[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[4,5-b]furan-3-yl]oxy]benzenecarboximidamide |
|---|
| Formula | C20 H22 N4 O4 |
|---|
| Molecular Weight | 382.413 |
|---|
| Type | NON-POLYMER |
|---|
Chemical Descriptors |
|---|
| Type | Program | Version | Descriptor |
|---|
| SMILES | ACDLabs | 10.04 | O(c1cc(C(=[N@H])N)ccc1)C3C4OCC(Oc2cc(C(=[N@H])N)ccc2)C4OC3 |
| SMILES | CACTVS | 3.341 | NC(=N)c1cccc(O[CH]2CO[CH]3[CH](CO[CH]23)Oc4cccc(c4)C(N)=N)c1 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)OC2COC3C2OCC3Oc4cccc(c4)C(=N)N)C(=N)N |
| Canonical SMILES | CACTVS | 3.341 | NC(=N)c1cccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4cccc(c4)C(N)=N)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Oc4cccc(c4)C(=N)N)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | IBIUTOFGXGGVKQ-XMTFNYHQSA-N |
