K4W
Summary
| Name: | 4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol |
| Formula: | C18 H26 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 374.437 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H26N6O3/c1-4-13(10-25)21-18-22-16(15(24-27)17(23-18)20-11(2)3)19-9-12-5-7-14(26)8-6-12/h5-8,11,13,25-26H,4,9-10H2,1-3H3,(H3,19,20,21,22,23)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | JREKZOMBYITGOF-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC(C)C)n1 |
| SMILES | CACTVS | 3.385 | CC[CH](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC(C)C)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](CO)Nc1nc(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CO)Nc1nc(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O |
