RNF
Summary
| Name: | (2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
| Formula: | C25 H30 N6 O |
| Formal charge: | 0 |
| Formula weight: | 430.545 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1 |
| InChIKey | InChI | 1.06 | BRJSFOFBYVFKCP-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccc3)c4ncn(C(C)C)c4n1 |
| SMILES | CACTVS | 3.385 | CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccc3)c4ncn(C(C)C)c4n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccc4 |
