EHG
Summary
| Name: | 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9H-purin-2-amine |
| Formula: | C12 H18 N5 O8 P |
| Formal charge: | 0 |
| Formula weight: | 391.274 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9H-purin-2-amine |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[2-azanyl-6-(2-hydroxyethyloxy)purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCCO)N)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C12H18N5O8P/c13-12-15-10-9(11(16-12)23-2-1-18)14-5-17(10)8-3-6(19)7(25-8)4-24-26(20,21)22/h5-8,18-19H,1-4H2,(H2,13,15,16)(H2,20,21,22)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | LGYJNJBQWIFPAM-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1nc(OCCO)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1 |
| SMILES | CACTVS | 3.370 | Nc1nc(OCCO)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2OCCO)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2OCCO)N |
