UZ6
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-(3-azanylpropyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-ethyl-urea |
| Formula: | C29 H40 N14 O7 |
| Formal charge: | 0 |
| Formula weight: | 696.717 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-(3-azanylpropyl)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/C29H40N14O7/c1-2-33-29(48)34-9-14-19(44)22(47)28(49-14)43-16(40-18-24(32)36-12-38-26(18)43)5-3-7-41(8-4-6-30)10-15-20(45)21(46)27(50-15)42-13-39-17-23(31)35-11-37-25(17)42/h11-15,19-22,27-28,44-47H,2,4,6-10,30H2,1H3,(H2,31,35,37)(H2,32,36,38)(H2,33,34,48)/t14-,15-,19-,20-,21-,22-,27-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | NLIDPGPXZZCUQI-VYHVXXRISA-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(CCCN)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(CCCN)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(CCCN)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(CCCN)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O |
