UOL
Summary
| Name: | 1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea |
| Formula: | C27 H35 N13 O7 |
| Formal charge: | 0 |
| Formula weight: | 653.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H35N13O7/c1-3-30-27(45)31-7-12-17(41)20(44)26(46-12)40-14(37-16-22(29)33-10-35-24(16)40)5-4-6-38(2)8-13-18(42)19(43)25(47-13)39-11-36-15-21(28)32-9-34-23(15)39/h9-13,17-20,25-26,41-44H,3,6-8H2,1-2H3,(H2,28,32,34)(H2,29,33,35)(H2,30,31,45)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1 |
| InChIKey | InChI | 1.06 | SKRVTLNQCVUAMA-DQSURDJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 |
| SMILES | CACTVS | 3.385 | CCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C#CCN(C)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)NCC1C(C(C(O1)n2c(nc3c2ncnc3N)C#CCN(C)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O |
