AS
Summary
| Name: | 2'-deoxyadenosine-5'-thio-monophosphate |
| Formula: | C10 H14 N5 O5 P S |
| Formal charge: | 0 |
| Formula weight: | 347.287 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2'-deoxy-5'-O-thiophosphonoadenosine |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]oxolan-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OP(O)(=S)OCC1OC(CC1O)n1cnc2c(N)ncnc21 |
| InChI | InChI | 1.06 | InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(20-7)2-19-21(17,18)22/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,22)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.06 | ULJYSQHUKIZEGB-RRKCRQDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=S)O3 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=S)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=S)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)O)O)N |
