YGQ
Summary
| Name: | Gonyautoxin II |
| Formula: | C10 H17 N7 O8 S |
| Formal charge: | 0 |
| Formula weight: | 395.349 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-(sulfooxy)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},4~{R},9~{R},10~{a}~{S})-2,6-bis(azanyl)-10,10-bis(oxidanyl)-9-sulfooxy-3~{a},4,8,9-tetrahydro-1~{H}-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)OCC1N=C(N)N2CC(OS(=O)(=O)O)C(O)(O)C32NC(N)=NC13 |
| InChI | InChI | 1.06 | InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4+,5-,9-/m0/s1 |
| InChIKey | InChI | 1.06 | ARSXTTJGWGCRRR-XXKOCQOQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)OC[C@@H]1N=C(N)N2C[C@@H](O[S](O)(=O)=O)C(O)(O)[C@@]23NC(=N[C@@H]13)N |
| SMILES | CACTVS | 3.385 | NC(=O)OC[CH]1N=C(N)N2C[CH](O[S](O)(=O)=O)C(O)(O)[C]23NC(=N[CH]13)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O |
