TI8
Summary
| Name: | 3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate |
| Formula: | C22 H25 Cl N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 488.924 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H25ClN6O5/c1-2-15(30)33-9-3-4-14-17(31)18(32)21(34-14)29-20-16(19(24)26-11-27-20)28-22(29)25-10-12-5-7-13(23)8-6-12/h2,5-8,11,14,17-18,21,31-32H,1,3-4,9-10H2,(H,25,28)(H2,24,26,27)/t14-,17-,18-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | XOSUZIPWVSJZRF-HAXDFEGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@@H]3O[C@H](CCCOC(=O)C=C)[C@@H](O)[C@H]3O)c(NCc4ccc(Cl)cc4)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3O[CH](CCCOC(=O)C=C)[CH](O)[CH]3O)c(NCc4ccc(Cl)cc4)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C=CC(=O)OCCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(c(ncn3)N)nc2NCc4ccc(cc4)Cl)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C=CC(=O)OCCCC1C(C(C(O1)n2c3c(c(ncn3)N)nc2NCc4ccc(cc4)Cl)O)O |
