6W9
Summary
| Name: | 2-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl-(4-phosphonobutyl)amino]ethylphosphonic acid |
| Synonyms: | 9-[N-(Phosphonoethyl)-N-(phosphonobutyl)-2-aminoethyl]-hypoxanthine |
| Formula: | C13 H23 N5 O7 P2 |
| Formal charge: | 0 |
| Formula weight: | 423.299 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 2-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl-(4-phosphonobutyl)amino]ethylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H23N5O7P2/c19-13-11-12(14-9-15-13)18(10-16-11)5-4-17(6-8-27(23,24)25)3-1-2-7-26(20,21)22/h9-10H,1-8H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25) |
| InChIKey | InChI | 1.03 | UBBYDRJNNDXCEB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)CCCCN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)CCCCN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1CCN(CCCCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O |
| SMILES | OpenEye OEToolkits | 2.0.5 | c1nc2c(n1CCN(CCCCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O |
