NU5
Summary
| Name: | 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL |
| Formula: | C23 H32 N6 O4 S |
| Formal charge: | 0 |
| Formula weight: | 488.603 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol |
| OpenEye OEToolkits | 1.5.0 | 3-[2-[4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4)CCNCCCO |
| SMILES_CANONICAL | CACTVS | 3.341 | OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1 |
| SMILES | CACTVS | 3.341 | OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)CCNCCCO |
| InChI | InChI | 1.03 | InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29) |
| InChIKey | InChI | 1.03 | AMFGILNPFBVREA-UHFFFAOYSA-N |
