VK9
Summary
| Name: | ~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide |
| Formula: | C18 H27 N7 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 437.583 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H27N7O2S2/c19-17-16-18(23-11-22-17)25(12-24-16)10-15(27)21-8-3-7-20-14(26)5-2-1-4-13-6-9-28-29-13/h11-13H,1-10H2,(H,20,26)(H,21,27)(H2,19,22,23)/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | AIPYQGISPXYWAZ-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)cnc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[CH]3CCSS3)cnc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC(=O)CCCCC3CCSS3)N |
