765
Summary
| Name: | 5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine |
| Formula: | C16 H24 N7 O5 |
| Formal charge: | 1 |
| Formula weight: | 394.406 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-4-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]aziridin-1-ium-1-yl]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC(C(O)=O)N)[N+]4(CC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C16H23N7O5/c17-8(16(26)27)1-2-23(3-4-23)5-9-11(24)12(25)15(28-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,24-25H,1-5,17H2,(H2-,18,19,20,26,27)/p+1/t8-,9+,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | RSBBIDHMRYRIDJ-OPYVMVOTSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC[N+]1(CC1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CC[N+]1(CC1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[N+]4(CC4)CC[C@@H](C(=O)O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[N+]4(CC4)CCC(C(=O)O)N)O)O)N |
