S4A
Summary
| Name: | 2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate) |
| 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 | 10.04 | 2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-thiolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC3SC(n2cnc1c(ncnc12)N)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)S3 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)S3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](S3)COP(=O)(O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3CC(C(S3)COP(=O)(O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(22-7)2-20-21(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | LAIZFWKCMIXLCJ-RRKCRQDMSA-N |
