UVI
Summary
| Name: | ~{N}-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]propyl]ethanamide |
| Formula: | C28 H36 N12 O8 |
| Formal charge: | 0 |
| Formula weight: | 668.661 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]propyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H36N12O8/c1-13(42)31-5-3-7-38(8-14-19(43)21(45)27(47-14)39-12-36-17-23(29)32-10-34-25(17)39)6-2-4-16-37-18-24(30)33-11-35-26(18)40(16)28-22(46)20(44)15(9-41)48-28/h10-12,14-15,19-22,27-28,41,43-46H,3,5-9H2,1H3,(H,31,42)(H2,29,32,34)(H2,30,33,35)/t14-,15-,19-,20-,21-,22-,27-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | WIQFBUDBEHSDTI-VYHVXXRISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 |
| SMILES | CACTVS | 3.385 | CC(=O)NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)NCCCN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NCCCN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
