FXG
Summary
| Name: | N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide |
| Formula: | C22 H29 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 423.511 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide |
| OpenEye OEToolkits | 1.5.0 | N-butyl-3-[6-(9H-purin-6-ylamino)hexanoylamino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCC)c1cc(ccc1)NC(=O)CCCCCNc3ncnc2c3ncn2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1 |
| SMILES | CACTVS | 3.341 | CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc2c3c([nH]cn3)ncn2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)c1cccc(c1)NC(=O)CCCCCNc2c3c([nH]cn3)ncn2 |
| InChI | InChI | 1.03 | InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28) |
| InChIKey | InChI | 1.03 | WOYITRCGMUXUDE-UHFFFAOYSA-N |
