A7D
Summary
| Name: | 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine |
| Formula: | C14 H21 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 371.412 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine |
| OpenEye OEToolkits | 1.6.1 | (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[(3R)-3,4-dihydroxybutyl]sulfanylmethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCC(O)CO)N |
| SMILES_CANONICAL | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H](O)CO)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](O)CO)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@H](CO)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(CO)O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H21N5O5S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(23)10(22)8(24-14)4-25-2-1-7(21)3-20/h5-8,10-11,14,20-23H,1-4H2,(H2,15,16,17)/t7-,8-,10-,11-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | QSBLNOGMFRGVGL-BAYCTPFLSA-N |
