J0B
Summary
| Name: | 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one |
| Formula: | C13 H17 I N6 O |
| Formal charge: | 0 |
| Formula weight: | 400.218 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1 |
| InChIKey | InChI | 1.03 | CBMKHVATJGHRQV-MRVPVSSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c(n2)I |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I |
