24A
Summary
| Name: | {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMINO}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID |
| Formula: | C20 H28 N6 O5 P2 |
| Formal charge: | 0 |
| Formula weight: | 494.421 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {[(R)-(4-{[2-(trans-4-aminocyclohexyl)-9-ethyl-9H-purin-6-yl]amino}phenyl)(hydroxy)phosphoryl]methyl}phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [[4-[[2-(4-aminocyclohexyl)-9-ethyl-purin-6-yl]amino]phenyl]-hydroxy-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)CP(=O)(O)c1ccc(cc1)Nc3nc(nc2c3ncn2CC)C4CCC(N)CC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCn1cnc2c(Nc3ccc(cc3)[P@](O)(=O)C[P](O)(O)=O)nc(nc12)[C@H]4CC[C@H](N)CC4 |
| SMILES | CACTVS | 3.341 | CCn1cnc2c(Nc3ccc(cc3)[P](O)(=O)C[P](O)(O)=O)nc(nc12)[CH]4CC[CH](N)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCn1cnc2c1nc(nc2Nc3ccc(cc3)[P@](=O)(CP(=O)(O)O)O)C4CCC(CC4)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCn1cnc2c1nc(nc2Nc3ccc(cc3)P(=O)(CP(=O)(O)O)O)C4CCC(CC4)N |
| InChI | InChI | 1.03 | InChI=1S/C20H28N6O5P2/c1-2-26-11-22-17-19(24-18(25-20(17)26)13-3-5-14(21)6-4-13)23-15-7-9-16(10-8-15)32(27,28)12-33(29,30)31/h7-11,13-14H,2-6,12,21H2,1H3,(H,27,28)(H,23,24,25)(H2,29,30,31)/t13-,14- |
| InChIKey | InChI | 1.03 | FGMSUCIOAMNCKF-HDJSIYSDSA-N |
