8BA
Summary
| Name: | 8-bromo-deoxyadenosine-5'-monophosphate |
| Formula: | C10 H12 Br N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 409.11 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S},5~{R})-5-(6-azanyl-8-bromanyl-purin-9-yl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]oxolan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C10H12BrN5O6P/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(17)5(22-6)2-21-23(18,19)20/h3-6,17H,1-2H2,(H2,12,13,14)(H,18,19,20)/t4-,5+,6+/m0/s1 |
| InChIKey | InChI | 1.03 | MQSWICGOHWVNLL-KVQBGUIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)=O)O3)c(Br)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3C[CH](O)[CH](CO[P](O)(=O)=O)O3)c(Br)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(c(n2)Br)[C@H]3C[C@@H]([C@H](O3)COP(=O)(=O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(c(n2)Br)C3CC(C(O3)COP(=O)(=O)O)O)N |
