EO7
Summary
| Name: | 2-chloro-5'-O-sulfamoyladenosine |
| Formula: | C10 H13 Cl N6 O6 S |
| Formal charge: | 0 |
| Formula weight: | 380.765 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-chloro-5'-O-sulfamoyladenosine |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2n(c1c(c(nc(n1)Cl)N)n2)C3C(C(C(O3)COS(N)(=O)=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H13ClN6O6S/c11-10-15-7(12)4-8(16-10)17(2-14-4)9-6(19)5(18)3(23-9)1-22-24(13,20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,15,16)(H2,13,20,21)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | JHUGCRSKMUFKHR-UUOKFMHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO[S](N)(=O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO[S](N)(=O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O)Cl)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc2c(nc(nc2n1C3C(C(C(O3)COS(=O)(=O)N)O)O)Cl)N |
