UUO
Summary
| Name: | ~{N}-[[(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]-4-azanyl-butanamide |
| Formula: | C32 H41 N13 O7 |
| Formal charge: | 0 |
| Formula weight: | 719.751 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[(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]-4-azanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H41N13O7/c1-2-3-4-10-43(13-18-24(48)25(49)31(52-18)44-16-41-21-27(34)37-14-39-29(21)44)11-6-7-19-42-22-28(35)38-15-40-30(22)45(19)32-26(50)23(47)17(51-32)12-36-20(46)8-5-9-33/h1,14-18,23-26,31-32,47-50H,3-5,8-13,33H2,(H,36,46)(H2,34,37,39)(H2,35,38,40)/t17-,18+,23-,24-,25-,26-,31+,32+/m1/s1 |
| InChIKey | InChI | 1.06 | VMWKFAZDSDSDGH-ZHQRKLEFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC(=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 | NCCCC(=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 | C#CCCCN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)CCCN)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CCCCN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CNC(=O)CCCN)O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
