5NB
Summary
| Name: | 5'-amino-8-bromo-5'-deoxyadenosine |
| Formula: | C10 H13 Br N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 345.153 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-amino-8-bromo-5'-deoxyadenosine |
| OpenEye OEToolkits | 1.7.6 | (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-azanyl-8-bromanyl-purin-9-yl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc2nc1c(ncnc1n2C3OC(C(O)C3O)CN)N |
| InChI | InChI | 1.03 | InChI=1S/C10H13BrN6O3/c11-10-16-4-7(13)14-2-15-8(4)17(10)9-6(19)5(18)3(1-12)20-9/h2-3,5-6,9,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | WSWAKFOKHOTDLO-UUOKFMHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(Br)nc3c(N)ncnc23 |
| SMILES | CACTVS | 3.370 | NC[CH]1O[CH]([CH](O)[CH]1O)n2c(Br)nc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CN)O)O)N |
