WY6
Summary
| Name: | 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide |
| Formula: | C18 H22 N6 O |
| Formal charge: | 0 |
| Formula weight: | 338.407 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide |
| OpenEye OEToolkits | 2.0.7 | 3-phenyl-~{N}-[(2~{S})-1-(7~{H}-purin-6-ylamino)butan-2-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC(NC(=O)CCc1ccccc1)CNc1ncnc2nc[NH]c12 |
| InChI | InChI | 1.06 | InChI=1S/C18H22N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h3-7,11-12,14H,2,8-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | CYMALXAWPAIOPB-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CCc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3ccccc3 |
