EP6
Summary
| Name: | 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine |
| Formula: | C30 H42 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 562.706 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine |
| OpenEye OEToolkits | 1.7.6 | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-yl-amino]methyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C(C)C)C6CC(CCc5nc4cc(ccc4n5)C(C)(C)C)C6)N |
| InChI | InChI | 1.03 | InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1 |
| InChIKey | InChI | 1.03 | LXFOLMYKSYSZQS-LURJZOHASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H]4C[C@@H](CCc5[nH]c6ccc(cc6n5)C(C)(C)C)C4 |
| SMILES | CACTVS | 3.370 | CC(C)N(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4C[CH](CCc5[nH]c6ccc(cc6n5)C(C)(C)C)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C4CC(C4)CCc5[nH]c6ccc(cc6n5)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)N(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C4CC(C4)CCc5[nH]c6ccc(cc6n5)C(C)(C)C |
