RQ5
Summary
| Name: | 2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
| Formula: | C21 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 414.501 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-[[6-[[4-(2-hydroxyethyloxy)phenyl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H30N6O3/c1-4-16(12-29)24-21-25-19(18-20(26-21)27(13-23-18)14(2)3)22-11-15-5-7-17(8-6-15)30-10-9-28/h5-8,13-14,16,28-29H,4,9-12H2,1-3H3,(H2,22,24,25,26)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | AFLLXNOWMGJTAA-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1 |
| SMILES | CACTVS | 3.385 | CC[CH](CO)Nc1nc(NCc2ccc(OCCO)cc2)c3ncn(C(C)C)c3n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)OCCO |
