5U1
Summary
| Name: | 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium |
| Formula: | C9 H14 N5 O |
| Formal charge: | 1 |
| Formula weight: | 208.24 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium |
| OpenEye OEToolkits | 1.7.6 | 6-methyl-5-propan-2-yloxy-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(OC(C)C)c(c[n+]2nc(N)nc12)C |
| InChI | InChI | 1.03 | InChI=1S/C9H13N5O/c1-5(2)15-7-6(3)4-14-9(11-7)12-8(10)13-14/h4-5H,1-3H3,(H2,10,13)/p+1 |
| InChIKey | InChI | 1.03 | FTYINYVODPUDCY-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1nc2[nH]c(N)n[n+]2cc1C |
| SMILES | CACTVS | 3.385 | CC(C)Oc1nc2[nH]c(N)n[n+]2cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c[n+]2c([nH]c(n2)N)nc1OC(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c[n+]2c([nH]c(n2)N)nc1OC(C)C |
