5S7
Summary
| Name: | (2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol |
| Synonyms: | 2-amino-5'-deoxy-5'-(methylthio)adenosine |
| Formula: | C11 H16 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 312.348 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | POSHIZZVLUQFIQ-KQYNXXCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23 |
| SMILES | CACTVS | 3.385 | CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CSCC1C(C(C(O1)n2cnc3c2nc(nc3N)N)O)O |
