AAD
Summary
| Name: | (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM |
| Synonyms: | 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSINE [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM |
| Formula: | C13 H21 N6 O4 S |
| Formal charge: | 1 |
| Formula weight: | 357.409 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [2-(aminooxy)ethyl]{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}methylsulfonium (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | 2-aminooxyethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-methyl-sulfanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C[S+](CCON)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | C[S+](CCON)C[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | C[S+](CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[S@@+](CCON)C[C@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C[S+](CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9+,10+,13+,24?/m0/s1 |
| InChIKey | InChI | 1.03 | RMAOLICYOBWFLA-OCVRIJAPSA-N |
