UXX
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-pent-4-ynyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea |
| Formula: | C31 H39 N13 O7 |
| Formal charge: | 0 |
| Formula weight: | 705.724 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-pent-4-ynyl-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/C31H39N13O7/c1-3-5-6-9-42(12-17-22(46)23(47)29(51-17)43-15-40-19-25(32)36-13-38-27(19)43)10-7-8-18-41-20-26(33)37-14-39-28(20)44(18)30-24(48)21(45)16(50-30)11-35-31(49)34-4-2/h1,13-17,21-24,29-30,45-48H,4-6,9-12H2,2H3,(H2,32,36,38)(H2,33,37,39)(H2,34,35,49)/t16-,17-,21-,22-,23-,24-,29-,30-/m1/s1 |
| InChIKey | InChI | 1.06 | SQXVDVDWDUFQHA-OZZDRAHTSA-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(CCCC#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(CCCC#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(CCCC#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(CCCC#C)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O |
