NS9
Summary
| Name: | (2S,3S)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol |
| Formula: | C20 H27 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 385.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S)-3-{[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol |
| OpenEye OEToolkits | 1.7.0 | (2S,3S)-3-[[7-(phenylmethylamino)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NC(C(O)CO)CO |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |
| SMILES | CACTVS | 3.370 | CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH](CO)[CH](O)CO)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@@H](CO)[C@@H](CO)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC(CO)C(CO)O |
| InChI | InChI | 1.03 | InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | KRIWIRSMQRQYJG-DLBZAZTESA-N |
