A1IOL
Summary
| Name: | ~{N}-[(5~{S})-5-azanyl-6-[(3~{S},4~{S},6~{R})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-6-oxidanylidene-hexyl]ethanamide |
| Formula: | C22 H35 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 493.557 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(5~{S})-5-azanyl-6-[(3~{S},4~{S},6~{R})-3-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]-4-methyl-4,6-bis(oxidanyl)azepan-1-yl]-6-oxidanylidene-hexyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H35N7O6/c1-13(30)24-8-6-5-7-15(23)19(32)28-10-14(31)9-22(2,35)16(11-28)29-12-25-18-17(29)20(33)27(4)21(34)26(18)3/h12,14-16,31,35H,5-11,23H2,1-4H3,(H,24,30)/t14-,15+,16+,22+/m1/s1 |
| InChIKey | InChI | 1.06 | GVNVRCRSNWOHEA-YDGQEPMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2ncn([C@H]3CN(C[C@H](O)C[C@]3(C)O)C(=O)[C@@H](N)CCCCNC(C)=O)c2C1=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2ncn([CH]3CN(C[CH](O)C[C]3(C)O)C(=O)[CH](N)CCCCNC(C)=O)c2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)NCCCC[C@@H](C(=O)N1C[C@@H](C[C@]([C@H](C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NCCCCC(C(=O)N1CC(CC(C(C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N |
