DSH
Summary
| Name: | 5'-S-(3-aminopropyl)-5'-thioadenosine |
| Formula: | C13 H20 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 340.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-(3-aminopropyl)-5'-thioadenosine |
| OpenEye OEToolkits | 1.7.2 | (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-azanylpropylsulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCCN)N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.370 | NCCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCCN)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | FUSRAALGPJJIRO-QYVSTXNMSA-N |
